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 1vp7_1_B DATA FIRST_RESID 10 DATA SEQUENCE QTDARPLPQD FETALAELES LVSAXENGTL PLEQSLSAYR RGVELARVCQ DATA SEQUENCE DRLAQAEQQV KVLEGDLLRP LDPAALD 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.000 10 Q C 0.000 176.009 176.000 0.014 0.000 0.000 10 Q CA 0.000 55.811 55.803 0.013 0.000 0.000 10 Q CB 0.000 28.745 28.738 0.011 0.000 0.000 11 T N 1.529 116.089 114.554 0.010 0.000 2.845 11 T HA 0.514 4.864 4.350 -0.000 0.000 0.288 11 T C -0.292 174.409 174.700 0.002 0.000 0.980 11 T CA 0.295 62.399 62.100 0.007 0.000 1.071 11 T CB 0.503 69.373 68.868 0.005 0.000 0.941 11 T HN 0.522 nan 8.240 nan 0.000 0.487 12 D N 2.352 122.751 120.400 -0.002 0.000 2.339 12 D HA 0.445 5.085 4.640 -0.000 0.000 0.256 12 D C 0.869 177.165 176.300 -0.008 0.000 1.214 12 D CA -0.071 53.926 54.000 -0.005 0.000 0.877 12 D CB 0.889 41.684 40.800 -0.009 0.000 1.111 12 D HN 0.494 nan 8.370 nan 0.000 0.478 13 A N 4.961 127.777 122.820 -0.006 0.000 2.308 13 A HA 0.115 4.435 4.320 -0.000 0.000 0.217 13 A C 1.194 178.773 177.584 -0.007 0.000 1.216 13 A CA -0.128 51.905 52.037 -0.006 0.000 0.864 13 A CB 0.031 19.029 19.000 -0.004 0.000 0.902 13 A HN 0.528 nan 8.150 nan 0.000 0.499 14 R N 0.908 121.403 120.500 -0.009 0.000 2.679 14 R HA 0.257 4.597 4.340 -0.000 0.000 0.268 14 R C -2.384 173.909 176.300 -0.012 0.000 1.044 14 R CA -1.288 54.806 56.100 -0.010 0.000 1.105 14 R CB -0.119 30.174 30.300 -0.011 0.000 0.989 14 R HN 0.140 nan 8.270 nan 0.000 0.447 15 P HA -0.076 nan 4.420 nan 0.000 0.267 15 P C -1.007 176.284 177.300 -0.015 0.000 1.200 15 P CA -0.118 62.975 63.100 -0.011 0.000 0.772 15 P CB 0.445 32.139 31.700 -0.009 0.000 0.855 16 L N 5.689 126.903 121.223 -0.016 0.000 2.275 16 L HA 0.452 4.792 4.340 -0.000 0.000 0.288 16 L C -2.208 174.650 176.870 -0.019 0.000 1.046 16 L CA -2.242 52.586 54.840 -0.021 0.000 0.805 16 L CB 0.321 42.367 42.059 -0.022 0.000 1.193 16 L HN 0.272 nan 8.230 nan 0.000 0.426 17 P HA 0.068 nan 4.420 nan 0.000 0.267 17 P C -0.709 176.583 177.300 -0.014 0.000 1.200 17 P CA -0.048 63.039 63.100 -0.021 0.000 0.772 17 P CB 0.538 32.217 31.700 -0.035 0.000 0.855 18 Q N 0.381 120.179 119.800 -0.003 0.000 2.189 18 Q HA 0.083 4.423 4.340 -0.000 0.000 0.223 18 Q C -0.029 175.987 176.000 0.027 0.000 0.828 18 Q CA 0.293 56.101 55.803 0.009 0.000 0.967 18 Q CB 0.613 29.357 28.738 0.009 0.000 1.139 18 Q HN 0.644 nan 8.270 nan 0.000 0.497 19 D N -1.062 119.355 120.400 0.028 0.000 2.185 19 D HA 0.046 4.686 4.640 -0.000 0.000 0.247 19 D C 0.609 176.959 176.300 0.083 0.000 1.027 19 D CA -0.721 53.317 54.000 0.064 0.000 0.861 19 D CB 1.303 42.134 40.800 0.051 0.000 1.202 19 D HN -0.162 nan 8.370 nan 0.000 0.453 20 F N 1.805 121.751 119.950 -0.007 0.000 2.063 20 F HA -0.257 4.270 4.527 0.000 0.000 0.298 20 F C 2.004 177.800 175.800 -0.007 0.000 1.109 20 F CA 1.915 59.911 58.000 -0.008 0.000 1.212 20 F CB 0.072 39.068 39.000 -0.006 0.000 0.973 20 F HN 0.439 nan 8.300 nan 0.000 0.480 21 E N -0.782 119.449 120.200 0.052 0.000 2.051 21 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 21 E C 2.136 178.649 176.600 -0.146 0.000 0.991 21 E CA 1.925 58.291 56.400 -0.057 0.000 0.799 21 E CB -0.430 29.311 29.700 0.067 0.000 0.748 21 E HN 0.416 nan 8.360 nan 0.000 0.449 22 T N 0.834 115.338 114.554 -0.084 0.000 2.821 22 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 22 T C 1.947 176.576 174.700 -0.119 0.000 1.046 22 T CA 1.025 63.077 62.100 -0.080 0.000 1.139 22 T CB -0.099 68.743 68.868 -0.042 0.000 0.871 22 T HN 0.212 nan 8.240 nan 0.000 0.454 23 A N 1.274 124.002 122.820 -0.153 0.000 1.930 23 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 23 A C 2.220 179.667 177.584 -0.229 0.000 1.175 23 A CA 1.059 52.999 52.037 -0.163 0.000 0.627 23 A CB -0.726 18.191 19.000 -0.138 0.000 0.815 23 A HN 0.410 nan 8.150 nan 0.000 0.443 24 L N -0.143 120.846 121.223 -0.390 0.000 2.017 24 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 24 L C 2.670 179.410 176.870 -0.217 0.000 1.073 24 L CA 2.253 56.852 54.840 -0.401 0.000 0.745 24 L CB -0.708 40.938 42.059 -0.690 0.000 0.894 24 L HN 0.324 nan 8.230 nan 0.000 0.432 25 A N -0.902 121.811 122.820 -0.178 0.000 1.908 25 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 25 A C 2.351 179.886 177.584 -0.083 0.000 1.181 25 A CA 2.005 53.980 52.037 -0.104 0.000 0.627 25 A CB -0.772 18.181 19.000 -0.078 0.000 0.818 25 A HN 0.648 nan 8.150 nan 0.000 0.445 26 E N -0.774 119.373 120.200 -0.088 0.000 2.107 26 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 26 E C 1.917 178.477 176.600 -0.066 0.000 0.982 26 E CA 1.031 57.391 56.400 -0.067 0.000 0.809 26 E CB -0.161 29.502 29.700 -0.062 0.000 0.756 26 E HN 0.436 nan 8.360 nan 0.000 0.459 27 L N 1.839 123.010 121.223 -0.086 0.000 2.012 27 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 27 L C 1.831 178.667 176.870 -0.056 0.000 1.073 27 L CA 2.019 56.813 54.840 -0.076 0.000 0.748 27 L CB -0.469 41.531 42.059 -0.098 0.000 0.891 27 L HN 0.122 nan 8.230 nan 0.000 0.431 28 E N -0.665 119.499 120.200 -0.060 0.000 2.118 28 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 28 E C 2.194 178.778 176.600 -0.028 0.000 0.992 28 E CA 1.590 57.967 56.400 -0.039 0.000 0.804 28 E CB -0.288 29.388 29.700 -0.040 0.000 0.741 28 E HN 0.756 nan 8.360 nan 0.000 0.458 29 S N 0.701 116.383 115.700 -0.031 0.000 2.402 29 S HA -0.080 4.390 4.470 -0.000 0.000 0.229 29 S C 2.036 176.627 174.600 -0.015 0.000 1.021 29 S CA 0.548 58.735 58.200 -0.021 0.000 0.974 29 S CB -0.322 62.864 63.200 -0.023 0.000 0.800 29 S HN 0.169 nan 8.310 nan 0.000 0.484 30 L N 0.877 122.089 121.223 -0.018 0.000 2.093 30 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 30 L C 2.701 179.573 176.870 0.002 0.000 1.085 30 L CA 0.794 55.629 54.840 -0.008 0.000 0.755 30 L CB -0.556 41.494 42.059 -0.015 0.000 0.904 30 L HN 0.251 nan 8.230 nan 0.000 0.435 31 V N -1.137 118.776 119.914 -0.002 0.000 2.307 31 V HA -0.289 3.831 4.120 -0.000 0.000 0.245 31 V C 2.677 178.775 176.094 0.007 0.000 1.045 31 V CA 1.945 64.250 62.300 0.007 0.000 1.024 31 V CB -0.241 31.584 31.823 0.004 0.000 0.651 31 V HN 0.434 nan 8.190 nan 0.000 0.449 32 S N -0.516 115.185 115.700 0.000 0.000 2.374 32 S HA -0.126 4.344 4.470 -0.000 0.000 0.227 32 S C 1.255 175.857 174.600 0.003 0.000 1.037 32 S CA 1.146 59.346 58.200 0.001 0.000 1.024 32 S CB -0.355 62.843 63.200 -0.004 0.000 0.861 32 S HN 0.662 nan 8.310 nan 0.000 0.456 36 N N 0.416 119.119 118.700 0.005 0.000 2.250 36 N HA 0.195 4.935 4.740 -0.000 0.000 0.190 36 N C 1.456 176.968 175.510 0.003 0.000 1.116 36 N CA 1.208 54.260 53.050 0.004 0.000 0.881 36 N CB 1.156 39.645 38.487 0.003 0.000 1.006 36 N HN 0.415 nan 8.380 nan 0.000 0.491 37 G N -0.067 108.736 108.800 0.004 0.000 2.302 37 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.263 37 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.263 37 G C 1.190 176.091 174.900 0.002 0.000 0.995 37 G CA 1.434 46.535 45.100 0.002 0.000 0.622 37 G HN 0.445 nan 8.290 nan 0.000 0.538 38 T N -0.504 114.051 114.554 0.002 0.000 3.155 38 T HA 0.333 4.683 4.350 -0.000 0.000 0.264 38 T C 1.167 175.868 174.700 0.003 0.000 1.160 38 T CA 0.514 62.615 62.100 0.002 0.000 1.075 38 T CB 0.125 68.994 68.868 0.002 0.000 0.921 38 T HN 0.419 nan 8.240 nan 0.000 0.533 39 L N 3.484 124.709 121.223 0.004 0.000 2.315 39 L HA 0.292 4.632 4.340 -0.000 0.000 0.283 39 L C -1.761 175.112 176.870 0.004 0.000 1.089 39 L CA -2.046 52.797 54.840 0.006 0.000 0.833 39 L CB 0.396 42.461 42.059 0.010 0.000 1.170 39 L HN 0.076 nan 8.230 nan 0.000 0.442 40 P HA -0.076 nan 4.420 nan 0.000 0.269 40 P C 0.723 178.025 177.300 0.003 0.000 1.217 40 P CA -0.428 62.673 63.100 0.002 0.000 0.783 40 P CB 1.087 32.788 31.700 0.003 0.000 0.898 41 L N 2.156 123.379 121.223 0.000 0.000 1.971 41 L HA -0.247 4.093 4.340 -0.000 0.000 0.215 41 L C 2.659 179.532 176.870 0.005 0.000 1.072 41 L CA 2.622 57.461 54.840 -0.001 0.000 0.758 41 L CB -1.457 40.598 42.059 -0.006 0.000 0.889 41 L HN 0.444 nan 8.230 nan 0.000 0.433 42 E N -0.839 119.364 120.200 0.007 0.000 2.097 42 E HA -0.302 4.048 4.350 -0.000 0.000 0.196 42 E C 2.171 178.782 176.600 0.018 0.000 1.000 42 E CA 1.833 58.240 56.400 0.012 0.000 0.804 42 E CB -0.366 29.339 29.700 0.009 0.000 0.740 42 E HN 0.815 nan 8.360 nan 0.000 0.454 43 Q N -0.492 119.317 119.800 0.016 0.000 2.123 43 Q HA -0.024 4.316 4.340 -0.000 0.000 0.199 43 Q C 2.652 178.669 176.000 0.030 0.000 0.966 43 Q CA 1.469 57.284 55.803 0.020 0.000 0.845 43 Q CB -0.105 28.641 28.738 0.014 0.000 0.907 43 Q HN 0.337 nan 8.270 nan 0.000 0.439 44 S N 1.302 117.019 115.700 0.028 0.000 2.370 44 S HA -0.123 4.347 4.470 -0.000 0.000 0.226 44 S C 1.963 176.608 174.600 0.075 0.000 1.033 44 S CA 1.050 59.274 58.200 0.041 0.000 1.011 44 S CB -0.223 62.989 63.200 0.019 0.000 0.852 44 S HN 0.283 nan 8.310 nan 0.000 0.457 45 L N 0.912 122.173 121.223 0.062 0.000 2.093 45 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 45 L C 2.738 179.687 176.870 0.131 0.000 1.085 45 L CA 1.161 56.060 54.840 0.099 0.000 0.755 45 L CB -0.675 41.416 42.059 0.053 0.000 0.904 45 L HN 0.353 nan 8.230 nan 0.000 0.435 46 S N 0.220 115.965 115.700 0.075 0.000 2.356 46 S HA -0.211 4.259 4.470 -0.000 0.000 0.223 46 S C 2.164 176.792 174.600 0.047 0.000 1.032 46 S CA 1.360 59.591 58.200 0.052 0.000 1.005 46 S CB -0.107 63.111 63.200 0.030 0.000 0.867 46 S HN 0.418 nan 8.310 nan 0.000 0.449 47 A N 0.040 122.893 122.820 0.056 0.000 1.933 47 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 47 A C 2.049 179.670 177.584 0.061 0.000 1.175 47 A CA 1.693 53.757 52.037 0.045 0.000 0.628 47 A CB -1.184 17.844 19.000 0.047 0.000 0.814 47 A HN 0.811 nan 8.150 nan 0.000 0.444 48 Y N 0.383 120.679 120.300 -0.007 0.000 2.163 48 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 48 Y C 2.469 178.366 175.900 -0.006 0.000 1.136 48 Y CA 2.000 60.096 58.100 -0.006 0.000 1.147 48 Y CB -0.283 38.174 38.460 -0.005 0.000 0.987 48 Y HN 0.227 nan 8.280 nan 0.000 0.509 49 R N -0.376 120.053 120.500 -0.119 0.000 2.075 49 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 49 R C 2.378 178.573 176.300 -0.175 0.000 1.126 49 R CA 1.375 57.364 56.100 -0.186 0.000 0.963 49 R CB -0.315 29.975 30.300 -0.016 0.000 0.858 49 R HN 0.173 nan 8.270 nan 0.000 0.435 50 R N 0.614 121.053 120.500 -0.103 0.000 2.083 50 R HA -0.103 4.237 4.340 -0.000 0.000 0.237 50 R C 2.143 178.369 176.300 -0.122 0.000 1.137 50 R CA 1.999 58.047 56.100 -0.086 0.000 0.951 50 R CB -1.127 29.143 30.300 -0.050 0.000 0.851 50 R HN 0.312 nan 8.270 nan 0.000 0.434 51 G N -0.508 108.201 108.800 -0.152 0.000 2.491 51 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 51 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 51 G C 1.478 176.256 174.900 -0.203 0.000 1.180 51 G CA 1.160 46.164 45.100 -0.160 0.000 0.774 51 G HN 0.266 nan 8.290 nan 0.000 0.562 52 V N 0.623 120.336 119.914 -0.335 0.000 2.343 52 V HA -0.122 3.998 4.120 -0.000 0.000 0.247 52 V C 2.840 178.838 176.094 -0.160 0.000 1.051 52 V CA 1.970 64.097 62.300 -0.289 0.000 1.036 52 V CB -0.283 31.275 31.823 -0.441 0.000 0.654 52 V HN 0.299 nan 8.190 nan 0.000 0.451 53 E N 0.007 120.122 120.200 -0.141 0.000 2.110 53 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 53 E C 2.192 178.749 176.600 -0.071 0.000 0.988 53 E CA 1.148 57.496 56.400 -0.087 0.000 0.804 53 E CB -0.252 29.404 29.700 -0.073 0.000 0.745 53 E HN 0.523 nan 8.360 nan 0.000 0.458 54 L N 0.176 121.348 121.223 -0.084 0.000 2.072 54 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 54 L C 2.518 179.345 176.870 -0.072 0.000 1.079 54 L CA 1.050 55.843 54.840 -0.078 0.000 0.752 54 L CB -0.468 41.539 42.059 -0.088 0.000 0.906 54 L HN 0.042 nan 8.230 nan 0.000 0.436 55 A N 0.026 122.802 122.820 -0.073 0.000 1.933 55 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 55 A C 2.426 179.999 177.584 -0.018 0.000 1.175 55 A CA 1.654 53.663 52.037 -0.047 0.000 0.628 55 A CB -0.565 18.406 19.000 -0.049 0.000 0.814 55 A HN 0.348 nan 8.150 nan 0.000 0.444 56 R N -0.293 120.190 120.500 -0.029 0.000 2.081 56 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 56 R C 1.899 178.203 176.300 0.007 0.000 1.131 56 R CA 1.738 57.831 56.100 -0.011 0.000 0.960 56 R CB -0.428 29.858 30.300 -0.023 0.000 0.856 56 R HN 0.290 nan 8.270 nan 0.000 0.436 57 V N 0.572 120.486 119.914 0.000 0.000 2.255 57 V HA -0.370 3.750 4.120 -0.000 0.000 0.247 57 V C 2.612 178.747 176.094 0.069 0.000 1.051 57 V CA 1.988 64.301 62.300 0.021 0.000 1.018 57 V CB -0.578 31.245 31.823 -0.000 0.000 0.641 57 V HN 0.547 nan 8.190 nan 0.000 0.445 58 C N -0.609 118.730 119.300 0.065 0.000 2.413 58 C HA -0.190 4.270 4.460 -0.000 0.000 0.277 58 C C 2.869 177.994 174.990 0.225 0.000 1.228 58 C CA 0.818 59.957 59.018 0.202 0.000 1.731 58 C CB -1.151 26.637 27.740 0.079 0.000 2.042 58 C HN 0.567 nan 8.230 nan 0.000 0.468 59 Q N 0.759 120.629 119.800 0.117 0.000 2.170 59 Q HA -0.138 4.202 4.340 -0.000 0.000 0.203 59 Q C 1.661 177.695 176.000 0.058 0.000 0.976 59 Q CA 1.534 57.385 55.803 0.081 0.000 0.858 59 Q CB -0.648 28.118 28.738 0.047 0.000 0.907 59 Q HN 0.659 nan 8.270 nan 0.000 0.433 60 D N -0.010 120.422 120.400 0.054 0.000 2.117 60 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 60 D C 1.935 178.258 176.300 0.038 0.000 0.987 60 D CA 0.791 54.813 54.000 0.037 0.000 0.829 60 D CB 0.032 40.850 40.800 0.030 0.000 0.961 60 D HN 0.075 nan 8.370 nan 0.000 0.460 61 R N 0.242 120.783 120.500 0.069 0.000 2.073 61 R HA 0.056 4.396 4.340 -0.000 0.000 0.229 61 R C 2.554 178.844 176.300 -0.017 0.000 1.120 61 R CA 0.252 56.381 56.100 0.050 0.000 0.967 61 R CB -0.889 29.487 30.300 0.126 0.000 0.862 61 R HN 0.301 nan 8.270 nan 0.000 0.436 62 L N 0.427 121.637 121.223 -0.022 0.000 1.989 62 L HA -0.162 4.178 4.340 -0.000 0.000 0.211 62 L C 2.687 179.528 176.870 -0.048 0.000 1.071 62 L CA 1.564 56.353 54.840 -0.086 0.000 0.749 62 L CB -0.860 41.165 42.059 -0.056 0.000 0.890 62 L HN 0.146 nan 8.230 nan 0.000 0.431 63 A N -0.332 122.479 122.820 -0.015 0.000 1.917 63 A HA -0.308 4.012 4.320 -0.000 0.000 0.219 63 A C 2.209 179.783 177.584 -0.017 0.000 1.182 63 A CA 2.075 54.105 52.037 -0.012 0.000 0.633 63 A CB -0.602 18.398 19.000 0.001 0.000 0.819 63 A HN 0.517 nan 8.150 nan 0.000 0.448 64 Q N -0.923 118.868 119.800 -0.015 0.000 2.079 64 Q HA -0.033 4.307 4.340 -0.000 0.000 0.200 64 Q C 2.467 178.450 176.000 -0.028 0.000 0.974 64 Q CA 1.383 57.177 55.803 -0.016 0.000 0.840 64 Q CB -0.392 28.341 28.738 -0.009 0.000 0.898 64 Q HN 0.694 nan 8.270 nan 0.000 0.430 65 A N 1.088 123.881 122.820 -0.045 0.000 1.902 65 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 65 A C 1.953 179.506 177.584 -0.050 0.000 1.181 65 A CA 1.464 53.466 52.037 -0.059 0.000 0.623 65 A CB -0.502 18.438 19.000 -0.100 0.000 0.818 65 A HN 0.324 nan 8.150 nan 0.000 0.443 66 E N -0.959 119.212 120.200 -0.048 0.000 2.110 66 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 66 E C 2.235 178.819 176.600 -0.026 0.000 0.988 66 E CA 1.630 58.008 56.400 -0.037 0.000 0.804 66 E CB -0.042 29.639 29.700 -0.032 0.000 0.745 66 E HN 0.671 nan 8.360 nan 0.000 0.458 67 Q N 0.914 120.701 119.800 -0.022 0.000 2.083 67 Q HA -0.188 4.152 4.340 -0.000 0.000 0.198 67 Q C 1.974 177.964 176.000 -0.016 0.000 0.969 67 Q CA 1.901 57.694 55.803 -0.016 0.000 0.838 67 Q CB -0.293 28.437 28.738 -0.012 0.000 0.900 67 Q HN 0.263 nan 8.270 nan 0.000 0.436 68 Q N -0.660 119.129 119.800 -0.019 0.000 2.096 68 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 68 Q C 1.806 177.794 176.000 -0.019 0.000 0.982 68 Q CA 2.024 57.816 55.803 -0.019 0.000 0.850 68 Q CB -0.017 28.708 28.738 -0.022 0.000 0.901 68 Q HN 0.366 nan 8.270 nan 0.000 0.422 69 V N 1.401 121.301 119.914 -0.024 0.000 2.358 69 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 69 V C 2.346 178.430 176.094 -0.017 0.000 1.047 69 V CA 1.893 64.180 62.300 -0.022 0.000 1.035 69 V CB -0.503 31.303 31.823 -0.028 0.000 0.658 69 V HN 0.312 nan 8.190 nan 0.000 0.452 70 K N -0.049 120.342 120.400 -0.016 0.000 2.057 70 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 70 K C 2.185 178.779 176.600 -0.011 0.000 1.050 70 K CA 1.140 57.420 56.287 -0.013 0.000 0.935 70 K CB -0.629 31.864 32.500 -0.012 0.000 0.715 70 K HN 0.379 nan 8.250 nan 0.000 0.439 71 V N 2.347 122.254 119.914 -0.011 0.000 2.287 71 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 71 V C 2.483 178.571 176.094 -0.009 0.000 1.053 71 V CA 1.629 63.924 62.300 -0.009 0.000 1.027 71 V CB -0.493 31.325 31.823 -0.009 0.000 0.646 71 V HN 0.226 nan 8.190 nan 0.000 0.447 72 L N -0.501 120.716 121.223 -0.010 0.000 2.079 72 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 72 L C 2.624 179.488 176.870 -0.009 0.000 1.081 72 L CA 1.672 56.506 54.840 -0.010 0.000 0.752 72 L CB -0.610 41.442 42.059 -0.012 0.000 0.896 72 L HN 0.413 nan 8.230 nan 0.000 0.433 73 E N -0.175 120.020 120.200 -0.010 0.000 2.051 73 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 73 E C 2.208 178.803 176.600 -0.007 0.000 0.991 73 E CA 1.181 57.576 56.400 -0.009 0.000 0.799 73 E CB -0.353 29.342 29.700 -0.009 0.000 0.748 73 E HN 0.588 nan 8.360 nan 0.000 0.449 74 G N 1.656 110.452 108.800 -0.007 0.000 2.440 74 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 74 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 74 G C 1.126 176.023 174.900 -0.005 0.000 1.154 74 G CA 1.051 46.148 45.100 -0.006 0.000 0.767 74 G HN 0.137 nan 8.290 nan 0.000 0.552 75 D N -0.139 120.257 120.400 -0.006 0.000 2.219 75 D HA -0.050 4.590 4.640 -0.000 0.000 0.205 75 D C 2.278 178.575 176.300 -0.005 0.000 0.970 75 D CA 0.313 54.310 54.000 -0.005 0.000 0.851 75 D CB -0.067 40.729 40.800 -0.006 0.000 0.943 75 D HN 0.248 nan 8.370 nan 0.000 0.488 76 L N 0.061 121.281 121.223 -0.005 0.000 2.179 76 L HA 0.000 4.340 4.340 -0.000 0.000 0.208 76 L C 1.827 178.695 176.870 -0.004 0.000 1.096 76 L CA 0.943 55.780 54.840 -0.005 0.000 0.779 76 L CB -0.111 41.945 42.059 -0.006 0.000 0.922 76 L HN -0.007 nan 8.230 nan 0.000 0.443 77 L N -1.296 119.924 121.223 -0.004 0.000 2.354 77 L HA 0.062 4.402 4.340 -0.000 0.000 0.212 77 L C 2.540 179.408 176.870 -0.003 0.000 1.091 77 L CA 1.085 55.923 54.840 -0.004 0.000 0.828 77 L CB -0.529 41.527 42.059 -0.004 0.000 0.973 77 L HN 0.161 nan 8.230 nan 0.000 0.461 78 R N 0.326 120.824 120.500 -0.004 0.000 2.094 78 R HA -0.157 4.183 4.340 -0.000 0.000 0.239 78 R C -0.684 175.614 176.300 -0.003 0.000 1.137 78 R CA 2.397 58.495 56.100 -0.003 0.000 0.943 78 R CB -1.365 28.933 30.300 -0.003 0.000 0.850 78 R HN 0.296 nan 8.270 nan 0.000 0.433 79 P HA -0.067 nan 4.420 nan 0.000 0.234 79 P C 0.322 177.620 177.300 -0.002 0.000 1.167 79 P CA 1.069 64.167 63.100 -0.003 0.000 0.763 79 P CB 0.120 31.818 31.700 -0.003 0.000 0.835 80 L N -1.844 119.378 121.223 -0.003 0.000 2.640 80 L HA 0.175 4.515 4.340 -0.000 0.000 0.230 80 L C 0.156 177.025 176.870 -0.002 0.000 1.123 80 L CA -0.073 54.765 54.840 -0.002 0.000 0.900 80 L CB -0.198 41.859 42.059 -0.003 0.000 1.146 80 L HN -0.212 nan 8.230 nan 0.000 0.484 81 D N 2.394 122.793 120.400 -0.002 0.000 2.338 81 D HA 0.181 4.821 4.640 -0.000 0.000 0.255 81 D C -1.714 174.585 176.300 -0.002 0.000 1.237 81 D CA -0.948 53.050 54.000 -0.002 0.000 0.883 81 D CB 0.814 41.613 40.800 -0.002 0.000 1.087 81 D HN 0.019 nan 8.370 nan 0.000 0.485 82 P HA 0.201 nan 4.420 nan 0.000 0.272 82 P C -0.730 176.569 177.300 -0.001 0.000 1.240 82 P CA 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