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 1nsw_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATMTLTDANF QQAIQGDGPV LVDFWAAWCG PCRMMAPVLE EFAEAHADKV DATA SEQUENCE TVAKLNVDEN PETTSQFGIM SIPTLILFKG GRPVKQLIGY QPKEQLEAQL DATA SEQUENCE ADVLQ 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 0.244 1 A C 0.000 177.569 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 2 T N 0.498 115.036 114.554 -0.028 0.000 3.970 2 T HA -0.209 4.143 4.350 0.003 0.000 0.361 2 T C 0.303 174.979 174.700 -0.039 0.000 0.758 2 T CA 1.667 63.737 62.100 -0.049 0.000 1.940 2 T CB -2.137 66.689 68.868 -0.070 0.000 1.821 2 T HN 2.032 nan 8.240 nan 0.000 0.818 3 M N -0.688 118.895 119.600 -0.029 0.000 2.233 3 M HA 0.504 4.986 4.480 0.003 0.000 0.350 3 M C -0.001 176.292 176.300 -0.011 0.000 1.176 3 M CA 0.029 55.316 55.300 -0.022 0.000 1.150 3 M CB 0.798 33.381 32.600 -0.028 0.000 1.530 3 M HN 0.072 nan 8.290 nan 0.000 0.459 4 T N 5.524 120.082 114.554 0.006 0.000 2.771 4 T HA 0.545 4.897 4.350 0.003 0.000 0.291 4 T C -0.095 174.630 174.700 0.040 0.000 0.954 4 T CA -0.558 61.563 62.100 0.036 0.000 1.045 4 T CB 0.448 69.347 68.868 0.052 0.000 0.917 4 T HN 0.565 nan 8.240 nan 0.000 0.484 5 L N 3.493 124.753 121.223 0.062 0.000 2.331 5 L HA 0.719 5.061 4.340 0.003 0.000 0.275 5 L C 0.820 177.750 176.870 0.100 0.000 1.022 5 L CA -0.849 54.045 54.840 0.090 0.000 0.812 5 L CB 1.855 44.006 42.059 0.154 0.000 1.257 5 L HN 0.748 nan 8.230 nan 0.000 0.435 6 T N -3.862 110.758 114.554 0.110 0.000 2.838 6 T HA 0.262 4.614 4.350 0.003 0.000 0.292 6 T C 0.290 175.050 174.700 0.099 0.000 1.113 6 T CA -0.732 61.413 62.100 0.076 0.000 1.008 6 T CB 1.737 70.637 68.868 0.054 0.000 1.259 6 T HN 0.401 nan 8.240 nan 0.000 0.520 7 D N 0.294 120.728 120.400 0.056 0.000 2.221 7 D HA -0.004 4.638 4.640 0.003 0.000 0.204 7 D C 2.092 178.447 176.300 0.092 0.000 0.982 7 D CA 1.584 55.622 54.000 0.063 0.000 0.857 7 D CB -0.404 40.417 40.800 0.035 0.000 0.934 7 D HN 0.706 nan 8.370 nan 0.000 0.475 8 A N 1.109 123.974 122.820 0.075 0.000 1.898 8 A HA -0.123 4.199 4.320 0.003 0.000 0.214 8 A C 1.731 179.357 177.584 0.071 0.000 1.183 8 A CA 1.345 53.420 52.037 0.064 0.000 0.622 8 A CB -0.217 18.809 19.000 0.043 0.000 0.824 8 A HN 0.322 nan 8.150 nan 0.000 0.444 9 N N -1.804 116.943 118.700 0.079 0.000 2.220 9 N HA 0.045 4.787 4.740 0.003 0.000 0.195 9 N C 1.051 176.593 175.510 0.054 0.000 1.123 9 N CA 0.143 53.223 53.050 0.051 0.000 0.874 9 N CB -0.647 37.853 38.487 0.022 0.000 0.995 9 N HN 0.275 nan 8.380 nan 0.000 0.498 10 F N 2.027 121.956 119.950 -0.035 0.000 2.025 10 F HA -0.211 4.317 4.527 0.003 0.000 0.297 10 F C 2.292 178.035 175.800 -0.096 0.000 1.132 10 F CA 2.014 59.972 58.000 -0.071 0.000 1.191 10 F CB -0.185 38.797 39.000 -0.030 0.000 0.963 10 F HN -0.023 nan 8.300 nan 0.000 0.481 11 Q N 0.290 120.163 119.800 0.121 0.000 2.152 11 Q HA -0.295 4.047 4.340 0.003 0.000 0.206 11 Q C 2.228 178.150 176.000 -0.130 0.000 0.985 11 Q CA 2.036 57.841 55.803 0.003 0.000 0.863 11 Q CB -0.845 27.971 28.738 0.130 0.000 0.904 11 Q HN 0.682 nan 8.270 nan 0.000 0.422 12 Q N -0.178 119.570 119.800 -0.086 0.000 2.020 12 Q HA -0.124 4.218 4.340 0.003 0.000 0.202 12 Q C 1.950 177.853 176.000 -0.162 0.000 0.982 12 Q CA 1.558 57.306 55.803 -0.092 0.000 0.838 12 Q CB -0.089 28.619 28.738 -0.049 0.000 0.899 12 Q HN 0.339 nan 8.270 nan 0.000 0.423 13 A N 0.383 123.072 122.820 -0.219 0.000 1.972 13 A HA -0.159 4.163 4.320 0.003 0.000 0.219 13 A C 1.891 179.252 177.584 -0.371 0.000 1.169 13 A CA 1.147 53.029 52.037 -0.258 0.000 0.635 13 A CB -0.481 18.364 19.000 -0.258 0.000 0.810 13 A HN 0.464 nan 8.150 nan 0.000 0.446 14 I N -0.260 119.956 120.570 -0.589 0.000 2.493 14 I HA -0.140 4.032 4.170 0.003 0.000 0.254 14 I C 1.613 177.511 176.117 -0.365 0.000 1.160 14 I CA 1.040 61.905 61.300 -0.725 0.000 1.445 14 I CB -0.252 37.007 38.000 -1.235 0.000 1.086 14 I HN 0.253 nan 8.210 nan 0.000 0.433 15 Q N 0.849 120.507 119.800 -0.237 0.000 2.387 15 Q HA 0.194 4.536 4.340 0.003 0.000 0.211 15 Q C 0.913 176.854 176.000 -0.098 0.000 0.952 15 Q CA 0.066 55.800 55.803 -0.116 0.000 0.957 15 Q CB -0.866 27.827 28.738 -0.075 0.000 1.002 15 Q HN 0.430 nan 8.270 nan 0.000 0.502 16 G N 1.456 110.173 108.800 -0.138 0.000 2.257 16 G HA2 -0.098 3.864 3.960 0.003 0.000 0.235 16 G HA3 -0.098 3.864 3.960 0.003 0.000 0.235 16 G C -0.395 174.472 174.900 -0.055 0.000 1.225 16 G CA -0.351 44.689 45.100 -0.100 0.000 0.878 16 G HN 0.130 nan 8.290 nan 0.000 0.505 17 D N 1.286 121.662 120.400 -0.041 0.000 2.885 17 D HA 0.448 5.090 4.640 0.003 0.000 0.234 17 D C 0.942 177.232 176.300 -0.016 0.000 1.129 17 D CA 1.255 55.241 54.000 -0.024 0.000 0.991 17 D CB -0.018 40.769 40.800 -0.022 0.000 1.137 17 D HN 0.798 nan 8.370 nan 0.000 0.459 18 G N 0.156 108.949 108.800 -0.011 0.000 2.339 18 G HA2 0.230 4.192 3.960 0.003 0.000 0.302 18 G HA3 0.230 4.192 3.960 0.003 0.000 0.302 18 G C -3.161 171.745 174.900 0.010 0.000 1.425 18 G CA -1.166 43.934 45.100 -0.000 0.000 0.899 18 G HN -0.115 nan 8.290 nan 0.000 0.619 19 P HA 0.477 nan 4.420 nan 0.000 0.271 19 P C -0.516 176.815 177.300 0.052 0.000 1.218 19 P CA -0.304 62.828 63.100 0.052 0.000 0.780 19 P CB 1.401 33.132 31.700 0.051 0.000 0.901 20 V N 3.898 123.865 119.914 0.088 0.000 2.577 20 V HA 0.297 4.419 4.120 0.003 0.000 0.303 20 V C -0.484 175.702 176.094 0.154 0.000 1.042 20 V CA -0.665 61.678 62.300 0.072 0.000 0.872 20 V CB 1.868 33.673 31.823 -0.030 0.000 0.998 20 V HN 0.334 nan 8.190 nan 0.000 0.423 21 L N 6.652 127.946 121.223 0.118 0.000 2.262 21 L HA 0.635 4.978 4.340 0.003 0.000 0.288 21 L C -0.420 176.507 176.870 0.096 0.000 1.035 21 L CA 0.144 55.054 54.840 0.116 0.000 0.820 21 L CB 1.416 43.536 42.059 0.102 0.000 1.204 21 L HN 0.465 nan 8.230 nan 0.000 0.424 22 V N 4.257 124.259 119.914 0.146 0.000 2.407 22 V HA 0.311 4.433 4.120 0.003 0.000 0.278 22 V C -0.411 175.687 176.094 0.007 0.000 1.037 22 V CA -0.595 61.742 62.300 0.061 0.000 0.900 22 V CB 1.442 33.356 31.823 0.151 0.000 0.983 22 V HN 0.736 nan 8.190 nan 0.000 0.459 23 D N 4.097 124.458 120.400 -0.064 0.000 2.373 23 D HA 0.364 5.006 4.640 0.003 0.000 0.227 23 D C -0.784 175.518 176.300 0.003 0.000 1.091 23 D CA -0.279 53.729 54.000 0.014 0.000 0.840 23 D CB 0.558 41.352 40.800 -0.011 0.000 1.060 23 D HN 0.252 nan 8.370 nan 0.000 0.502 24 F N 5.226 125.257 119.950 0.136 0.000 2.424 24 F HA 0.405 4.934 4.527 0.003 0.000 0.356 24 F C 0.264 176.149 175.800 0.142 0.000 1.110 24 F CA -0.433 57.635 58.000 0.113 0.000 1.161 24 F CB 0.518 39.537 39.000 0.033 0.000 1.115 24 F HN 0.323 nan 8.300 nan 0.000 0.507 25 W N 2.313 123.600 121.300 -0.022 0.000 3.039 25 W HA 0.897 5.560 4.660 0.004 0.000 0.354 25 W C -1.965 174.396 176.519 -0.263 0.000 1.206 25 W CA -1.863 55.395 57.345 -0.145 0.000 1.134 25 W CB 1.298 30.680 29.460 -0.130 0.000 1.493 25 W HN 0.675 nan 8.180 nan 0.000 0.591 26 A N -0.365 122.078 122.820 -0.628 0.000 2.612 26 A HA 0.655 4.977 4.320 0.003 0.000 0.293 26 A C 0.166 177.401 177.584 -0.583 0.000 1.075 26 A CA -0.094 51.285 52.037 -1.095 0.000 0.680 26 A CB 1.003 19.043 19.000 -1.600 0.000 1.279 26 A HN 1.462 nan 8.150 nan 0.000 0.411 27 A N 0.407 122.972 122.820 -0.425 0.000 2.121 27 A HA 0.044 4.366 4.320 0.003 0.000 0.218 27 A C 1.375 179.017 177.584 0.096 0.000 1.154 27 A CA 1.566 53.633 52.037 0.049 0.000 0.679 27 A CB -0.665 18.396 19.000 0.102 0.000 0.795 27 A HN 1.337 nan 8.150 nan 0.000 0.458 28 W N -2.628 118.707 121.300 0.059 0.000 3.290 28 W HA 0.306 4.968 4.660 0.003 0.000 0.287 28 W C 0.326 176.886 176.519 0.069 0.000 1.288 28 W CA -0.376 56.999 57.345 0.051 0.000 1.725 28 W CB -1.166 28.304 29.460 0.018 0.000 1.103 28 W HN 0.279 nan 8.180 nan 0.000 0.670 29 C N 3.844 123.121 119.300 -0.038 0.000 2.200 29 C HA 0.569 5.031 4.460 0.003 0.000 0.328 29 C C 2.107 177.146 174.990 0.081 0.000 1.148 29 C CA 0.457 59.466 59.018 -0.015 0.000 1.624 29 C CB -0.389 27.119 27.740 -0.387 0.000 2.167 29 C HN 0.478 nan 8.230 nan 0.000 0.484 30 G N 6.342 115.219 108.800 0.129 0.000 2.459 30 G HA2 -0.111 3.852 3.960 0.003 0.000 0.217 30 G HA3 -0.111 3.852 3.960 0.003 0.000 0.217 30 G C -0.674 174.273 174.900 0.080 0.000 1.183 30 G CA 1.026 46.182 45.100 0.095 0.000 0.776 30 G HN 0.617 nan 8.290 nan 0.000 0.552 31 P HA 0.020 nan 4.420 nan 0.000 0.220 31 P C 1.730 179.135 177.300 0.174 0.000 1.148 31 P CA 0.712 63.888 63.100 0.127 0.000 0.803 31 P CB -0.053 31.730 31.700 0.139 0.000 0.782 32 C N -0.780 118.590 119.300 0.118 0.000 2.446 32 C HA -0.027 4.435 4.460 0.003 0.000 0.277 32 C C 2.611 177.644 174.990 0.071 0.000 1.275 32 C CA 0.499 59.580 59.018 0.106 0.000 1.727 32 C CB -1.350 26.463 27.740 0.122 0.000 2.010 32 C HN 0.223 nan 8.230 nan 0.000 0.486 33 R N 0.654 121.195 120.500 0.068 0.000 2.096 33 R HA -0.023 4.319 4.340 0.003 0.000 0.235 33 R C 2.128 178.449 176.300 0.034 0.000 1.127 33 R CA 1.098 57.211 56.100 0.022 0.000 0.968 33 R CB -0.651 29.674 30.300 0.041 0.000 0.861 33 R HN 0.528 nan 8.270 nan 0.000 0.440 34 M N -0.237 119.415 119.600 0.088 0.000 2.213 34 M HA -0.078 4.404 4.480 0.003 0.000 0.263 34 M C 1.971 178.417 176.300 0.243 0.000 1.062 34 M CA 1.215 56.599 55.300 0.140 0.000 1.105 34 M CB -0.444 32.218 32.600 0.103 0.000 1.385 34 M HN 0.030 nan 8.290 nan 0.000 0.417 35 M N -0.438 119.285 119.600 0.205 0.000 2.394 35 M HA -0.002 4.480 4.480 0.003 0.000 0.264 35 M C 2.360 178.647 176.300 -0.022 0.000 1.073 35 M CA 0.991 56.326 55.300 0.058 0.000 1.111 35 M CB -1.372 31.218 32.600 -0.016 0.000 1.401 35 M HN 0.255 nan 8.290 nan 0.000 0.448 36 A N 1.773 124.566 122.820 -0.045 0.000 1.873 36 A HA -0.145 4.177 4.320 0.003 0.000 0.218 36 A C -0.236 177.309 177.584 -0.065 0.000 1.193 36 A CA 1.829 53.801 52.037 -0.108 0.000 0.629 36 A CB -2.152 16.745 19.000 -0.170 0.000 0.826 36 A HN 0.348 nan 8.150 nan 0.000 0.447 37 P HA -0.078 nan 4.420 nan 0.000 0.217 37 P C 1.620 178.923 177.300 0.005 0.000 1.150 37 P CA 1.409 64.502 63.100 -0.010 0.000 0.832 37 P CB -0.276 31.428 31.700 0.007 0.000 0.787 38 V N 0.445 120.364 119.914 0.008 0.000 2.343 38 V HA -0.219 3.903 4.120 0.003 0.000 0.247 38 V C 2.797 178.903 176.094 0.020 0.000 1.051 38 V CA 1.604 63.906 62.300 0.002 0.000 1.036 38 V CB -1.271 30.513 31.823 -0.064 0.000 0.654 38 V HN 0.014 nan 8.190 nan 0.000 0.451 39 L N -0.318 120.899 121.223 -0.011 0.000 2.093 39 L HA -0.166 4.176 4.340 0.003 0.000 0.208 39 L C 2.615 179.538 176.870 0.088 0.000 1.085 39 L CA 1.528 56.386 54.840 0.030 0.000 0.755 39 L CB -0.644 41.395 42.059 -0.032 0.000 0.904 39 L HN 0.416 nan 8.230 nan 0.000 0.435 40 E N -0.258 119.960 120.200 0.030 0.000 2.110 40 E HA -0.207 4.145 4.350 0.003 0.000 0.193 40 E C 2.040 178.662 176.600 0.036 0.000 0.988 40 E CA 0.847 57.258 56.400 0.019 0.000 0.804 40 E CB -0.041 29.650 29.700 -0.015 0.000 0.745 40 E HN 0.429 nan 8.360 nan 0.000 0.458 41 E N 0.396 120.627 120.200 0.052 0.000 2.106 41 E HA -0.138 4.215 4.350 0.003 0.000 0.192 41 E C 1.810 178.449 176.600 0.066 0.000 0.984 41 E CA 0.574 56.998 56.400 0.040 0.000 0.806 41 E CB -0.239 29.487 29.700 0.044 0.000 0.750 41 E HN 0.219 nan 8.360 nan 0.000 0.458 42 F N 1.578 121.531 119.950 0.006 0.000 2.113 42 F HA -0.113 4.415 4.527 0.002 0.000 0.297 42 F C 2.250 178.115 175.800 0.109 0.000 1.103 42 F CA 1.418 59.474 58.000 0.094 0.000 1.248 42 F CB -0.307 38.752 39.000 0.097 0.000 0.999 42 F HN -0.026 nan 8.300 nan 0.000 0.475 43 A N -0.273 122.637 122.820 0.151 0.000 2.024 43 A HA -0.248 4.074 4.320 0.003 0.000 0.220 43 A C 2.205 179.748 177.584 -0.067 0.000 1.164 43 A CA 1.893 53.956 52.037 0.044 0.000 0.643 43 A CB -0.946 18.090 19.000 0.060 0.000 0.806 43 A HN 0.615 nan 8.150 nan 0.000 0.451 44 E N -0.107 120.038 120.200 -0.092 0.000 2.001 44 E HA -0.046 4.306 4.350 0.003 0.000 0.193 44 E C 1.837 178.303 176.600 -0.223 0.000 0.994 44 E CA 0.871 57.196 56.400 -0.126 0.000 0.815 44 E CB -0.245 29.396 29.700 -0.098 0.000 0.770 44 E HN 0.472 nan 8.360 nan 0.000 0.453 45 A N -0.270 122.324 122.820 -0.377 0.000 2.258 45 A HA -0.049 4.273 4.320 0.003 0.000 0.206 45 A C 0.194 177.293 177.584 -0.809 0.000 1.222 45 A CA 0.660 52.363 52.037 -0.557 0.000 0.822 45 A CB -0.561 18.064 19.000 -0.624 0.000 0.804 45 A HN 0.429 nan 8.150 nan 0.000 0.483 46 H N -2.779 116.113 119.070 -0.296 0.000 3.124 46 H HA 0.341 4.899 4.556 0.003 0.000 0.250 46 H C 1.578 176.786 175.328 -0.200 0.000 1.184 46 H CA 0.184 56.044 56.048 -0.314 0.000 1.013 46 H CB 0.503 29.903 29.762 -0.602 0.000 1.891 46 H HN 0.376 nan 8.280 nan 0.000 0.687 47 A N 1.030 123.801 122.820 -0.082 0.000 2.125 47 A HA -0.178 4.144 4.320 0.003 0.000 0.219 47 A C 1.890 179.455 177.584 -0.032 0.000 1.156 47 A CA 1.698 53.706 52.037 -0.049 0.000 0.671 47 A CB -0.146 18.821 19.000 -0.055 0.000 0.794 47 A HN 0.593 nan 8.150 nan 0.000 0.459 48 D N -0.753 119.628 120.400 -0.032 0.000 2.333 48 D HA -0.048 4.594 4.640 0.003 0.000 0.208 48 D C 1.285 177.578 176.300 -0.012 0.000 0.984 48 D CA 0.785 54.772 54.000 -0.022 0.000 0.873 48 D CB -0.126 40.660 40.800 -0.024 0.000 0.935 48 D HN 0.497 nan 8.370 nan 0.000 0.521 49 K N -0.261 120.135 120.400 -0.007 0.000 2.425 49 K HA 0.280 4.602 4.320 0.003 0.000 0.201 49 K C 0.007 176.607 176.600 0.000 0.000 1.128 49 K CA -0.075 56.210 56.287 -0.005 0.000 1.000 49 K CB 2.460 34.955 32.500 -0.009 0.000 0.961 49 K HN -0.039 nan 8.250 nan 0.000 0.555 50 V N 0.504 120.421 119.914 0.005 0.000 3.147 50 V HA 0.308 4.430 4.120 0.003 0.000 0.299 50 V C -1.798 174.314 176.094 0.030 0.000 1.302 50 V CA -0.510 61.808 62.300 0.029 0.000 1.015 50 V CB 2.513 34.376 31.823 0.067 0.000 1.086 50 V HN 0.009 nan 8.190 nan 0.000 0.437 51 T N 3.727 118.302 114.554 0.035 0.000 2.829 51 T HA 0.654 5.007 4.350 0.003 0.000 0.280 51 T C -0.846 173.880 174.700 0.044 0.000 0.999 51 T CA -0.291 61.822 62.100 0.022 0.000 0.983 51 T CB 1.561 70.425 68.868 -0.007 0.000 0.968 51 T HN 0.568 nan 8.240 nan 0.000 0.446 52 V N 2.730 122.670 119.914 0.043 0.000 2.435 52 V HA 0.827 4.949 4.120 0.003 0.000 0.290 52 V C 0.128 176.224 176.094 0.004 0.000 1.030 52 V CA -0.592 61.737 62.300 0.048 0.000 0.881 52 V CB 1.179 33.048 31.823 0.075 0.000 0.983 52 V HN 1.084 nan 8.190 nan 0.000 0.445 53 A N 5.154 127.970 122.820 -0.008 0.000 2.469 53 A HA 0.869 5.191 4.320 0.003 0.000 0.299 53 A C -0.762 176.800 177.584 -0.036 0.000 1.098 53 A CA -0.893 51.127 52.037 -0.028 0.000 0.737 53 A CB 1.754 20.728 19.000 -0.043 0.000 1.312 53 A HN 0.724 nan 8.150 nan 0.000 0.414 54 K N 0.348 120.736 120.400 -0.020 0.000 2.270 54 K HA 0.622 4.944 4.320 0.003 0.000 0.255 54 K C -1.823 174.842 176.600 0.109 0.000 0.936 54 K CA -0.470 55.833 56.287 0.027 0.000 0.809 54 K CB 2.294 34.769 32.500 -0.041 0.000 1.131 54 K HN 0.506 nan 8.250 nan 0.000 0.427 55 L N 3.232 124.499 121.223 0.073 0.000 2.372 55 L HA 0.307 4.649 4.340 0.003 0.000 0.273 55 L C -0.870 175.948 176.870 -0.086 0.000 0.989 55 L CA -0.511 54.294 54.840 -0.058 0.000 0.841 55 L CB 1.277 43.097 42.059 -0.398 0.000 1.225 55 L HN 0.554 nan 8.230 nan 0.000 0.414 56 N N 3.675 122.263 118.700 -0.188 0.000 2.411 56 N HA 0.043 4.785 4.740 0.003 0.000 0.259 56 N C 1.147 176.437 175.510 -0.366 0.000 1.103 56 N CA 0.163 52.795 53.050 -0.698 0.000 0.954 56 N CB 1.736 39.803 38.487 -0.699 0.000 1.085 56 N HN 0.638 nan 8.380 nan 0.000 0.485 57 V N 1.154 120.878 119.914 -0.317 0.000 2.626 57 V HA -0.103 4.019 4.120 0.003 0.000 0.252 57 V C 1.315 177.368 176.094 -0.068 0.000 1.067 57 V CA 1.340 63.585 62.300 -0.092 0.000 1.081 57 V CB -0.291 31.537 31.823 0.009 0.000 0.686 57 V HN 0.434 nan 8.190 nan 0.000 0.468 58 D N 1.040 121.365 120.400 -0.125 0.000 2.144 58 D HA -0.110 4.533 4.640 0.003 0.000 0.200 58 D C 2.170 178.443 176.300 -0.045 0.000 0.978 58 D CA 1.826 55.809 54.000 -0.027 0.000 0.833 58 D CB -0.083 40.705 40.800 -0.020 0.000 0.961 58 D HN 0.699 nan 8.370 nan 0.000 0.470 59 E N -0.188 119.955 120.200 -0.096 0.000 2.447 59 E HA 0.090 4.442 4.350 0.003 0.000 0.195 59 E C 0.064 176.643 176.600 -0.036 0.000 1.028 59 E CA 0.091 56.456 56.400 -0.058 0.000 0.876 59 E CB 0.382 30.040 29.700 -0.069 0.000 0.885 59 E HN 0.104 nan 8.360 nan 0.000 0.500 60 N N 1.467 120.142 118.700 -0.041 0.000 2.765 60 N HA 0.090 4.832 4.740 0.003 0.000 0.277 60 N C -2.162 173.345 175.510 -0.006 0.000 1.750 60 N CA -0.951 52.086 53.050 -0.023 0.000 0.827 60 N CB 1.303 39.766 38.487 -0.040 0.000 1.200 60 N HN 0.047 nan 8.380 nan 0.000 0.494 61 P HA -0.142 nan 4.420 nan 0.000 0.216 61 P C 0.931 178.240 177.300 0.016 0.000 1.150 61 P CA 1.312 64.419 63.100 0.013 0.000 0.837 61 P CB 0.700 32.406 31.700 0.011 0.000 0.786 62 E N -0.211 119.997 120.200 0.013 0.000 2.047 62 E HA -0.089 4.263 4.350 0.003 0.000 0.191 62 E C 2.190 178.807 176.600 0.028 0.000 0.987 62 E CA 1.382 57.793 56.400 0.018 0.000 0.799 62 E CB -1.450 28.265 29.700 0.024 0.000 0.752 62 E HN 0.253 nan 8.360 nan 0.000 0.449 63 T N 1.317 115.875 114.554 0.007 0.000 2.708 63 T HA -0.117 4.235 4.350 0.003 0.000 0.266 63 T C 1.991 176.766 174.700 0.125 0.000 1.037 63 T CA 1.978 64.069 62.100 -0.014 0.000 1.146 63 T CB -0.486 68.181 68.868 -0.335 0.000 0.865 63 T HN 0.200 nan 8.240 nan 0.000 0.435 64 T N 2.301 116.910 114.554 0.092 0.000 2.665 64 T HA -0.172 4.180 4.350 0.003 0.000 0.268 64 T C 2.484 177.209 174.700 0.042 0.000 1.035 64 T CA 1.860 64.012 62.100 0.088 0.000 1.151 64 T CB -0.572 68.337 68.868 0.068 0.000 0.862 64 T HN 0.628 nan 8.240 nan 0.000 0.438 65 S N 1.535 117.252 115.700 0.028 0.000 2.368 65 S HA -0.133 4.339 4.470 0.003 0.000 0.224 65 S C 2.104 176.687 174.600 -0.027 0.000 1.029 65 S CA 0.829 59.029 58.200 -0.001 0.000 0.988 65 S CB -0.587 62.610 63.200 -0.005 0.000 0.838 65 S HN 0.498 nan 8.310 nan 0.000 0.462 66 Q N 0.034 119.820 119.800 -0.025 0.000 2.112 66 Q HA -0.068 4.274 4.340 0.003 0.000 0.206 66 Q C 1.049 176.838 176.000 -0.351 0.000 0.987 66 Q CA 1.747 57.453 55.803 -0.161 0.000 0.858 66 Q CB -0.294 28.370 28.738 -0.124 0.000 0.905 66 Q HN 0.709 nan 8.270 nan 0.000 0.420 67 F N -0.843 119.091 119.950 -0.028 0.000 2.660 67 F HA 0.255 4.785 4.527 0.004 0.000 0.302 67 F C 1.159 176.886 175.800 -0.122 0.000 1.103 67 F CA 0.329 58.298 58.000 -0.051 0.000 1.340 67 F CB 0.507 39.477 39.000 -0.050 0.000 1.048 67 F HN 0.063 nan 8.300 nan 0.000 0.551 68 G N 1.671 110.455 108.800 -0.027 0.000 2.366 68 G HA2 -0.286 3.676 3.960 0.003 0.000 0.299 68 G HA3 -0.286 3.676 3.960 0.003 0.000 0.299 68 G C 0.115 174.975 174.900 -0.067 0.000 1.020 68 G CA -0.282 44.792 45.100 -0.043 0.000 1.026 68 G HN 0.184 nan 8.290 nan 0.000 0.512 69 I N 0.728 121.234 120.570 -0.106 0.000 2.347 69 I HA 0.181 4.353 4.170 0.003 0.000 0.294 69 I C 1.366 177.449 176.117 -0.058 0.000 1.090 69 I CA 0.029 61.231 61.300 -0.164 0.000 1.314 69 I CB 0.775 38.585 38.000 -0.317 0.000 1.423 69 I HN 0.177 nan 8.210 nan 0.000 0.503 70 M N 3.069 122.649 119.600 -0.033 0.000 2.367 70 M HA 0.101 4.583 4.480 0.003 0.000 0.256 70 M C 0.548 176.873 176.300 0.042 0.000 1.091 70 M CA 0.387 55.693 55.300 0.009 0.000 1.049 70 M CB 0.336 32.937 32.600 0.000 0.000 1.406 70 M HN 0.548 nan 8.290 nan 0.000 0.498 71 S N 1.413 117.134 115.700 0.035 0.000 2.548 71 S HA 0.765 5.237 4.470 0.003 0.000 0.276 71 S C -1.008 173.632 174.600 0.067 0.000 1.129 71 S CA -0.785 57.457 58.200 0.071 0.000 0.931 71 S CB 1.548 64.777 63.200 0.048 0.000 1.068 71 S HN 0.302 nan 8.310 nan 0.000 0.480 72 I N 1.650 122.282 120.570 0.105 0.000 2.730 72 I HA 0.742 4.914 4.170 0.003 0.000 0.298 72 I C -2.675 173.492 176.117 0.084 0.000 1.089 72 I CA -2.720 58.626 61.300 0.075 0.000 1.041 72 I CB 2.269 40.278 38.000 0.015 0.000 1.235 72 I HN 0.398 nan 8.210 nan 0.000 0.423 73 P HA 0.277 nan 4.420 nan 0.000 0.272 73 P C -0.664 176.689 177.300 0.088 0.000 1.223 73 P CA 0.125 63.284 63.100 0.097 0.000 0.784 73 P CB 1.216 32.973 31.700 0.095 0.000 0.923 74 T N 1.765 116.396 114.554 0.128 0.000 2.956 74 T HA 0.531 4.883 4.350 0.003 0.000 0.312 74 T C -0.531 174.297 174.700 0.213 0.000 1.151 74 T CA -0.414 61.747 62.100 0.101 0.000 1.024 74 T CB 0.874 69.741 68.868 -0.001 0.000 1.140 74 T HN 0.210 nan 8.240 nan 0.000 0.473 75 L N 3.078 124.375 121.223 0.124 0.000 2.362 75 L HA 0.704 5.046 4.340 0.003 0.000 0.271 75 L C -0.877 176.048 176.870 0.092 0.000 1.002 75 L CA -0.935 53.984 54.840 0.132 0.000 0.818 75 L CB 1.938 43.998 42.059 0.001 0.000 1.298 75 L HN 0.506 nan 8.230 nan 0.000 0.420 76 I N 3.481 124.130 120.570 0.131 0.000 2.478 76 I HA 0.286 4.458 4.170 0.003 0.000 0.287 76 I C -1.014 175.007 176.117 -0.159 0.000 1.042 76 I CA -0.676 60.577 61.300 -0.079 0.000 1.067 76 I CB 2.379 40.285 38.000 -0.157 0.000 1.233 76 I HN 0.324 nan 8.210 nan 0.000 0.431 77 L N 7.292 128.391 121.223 -0.208 0.000 2.292 77 L HA 0.538 4.880 4.340 0.003 0.000 0.284 77 L C -1.340 175.396 176.870 -0.223 0.000 1.065 77 L CA 0.410 55.186 54.840 -0.106 0.000 0.806 77 L CB 0.528 42.555 42.059 -0.053 0.000 1.175 77 L HN 0.244 nan 8.230 nan 0.000 0.431 78 F N 4.398 124.354 119.950 0.009 0.000 2.469 78 F HA 0.553 5.082 4.527 0.003 0.000 0.332 78 F C 0.077 175.878 175.800 0.001 0.000 1.103 78 F CA -0.566 57.439 58.000 0.008 0.000 0.979 78 F CB 1.634 40.613 39.000 -0.034 0.000 1.137 78 F HN 0.354 nan 8.300 nan 0.000 0.463 79 K N 1.457 121.971 120.400 0.190 0.000 2.579 79 K HA 0.509 4.831 4.320 0.003 0.000 0.250 79 K C 0.248 176.913 176.600 0.107 0.000 0.952 79 K CA -0.168 56.185 56.287 0.110 0.000 0.857 79 K CB 1.365 33.904 32.500 0.065 0.000 1.123 79 K HN 0.851 nan 8.250 nan 0.000 0.433 80 G N 2.617 111.465 108.800 0.080 0.000 2.160 80 G HA2 -0.225 3.737 3.960 0.003 0.000 0.244 80 G HA3 -0.225 3.737 3.960 0.003 0.000 0.244 80 G C 0.710 175.655 174.900 0.075 0.000 1.022 80 G CA 0.295 45.431 45.100 0.061 0.000 0.741 80 G HN 1.404 nan 8.290 nan 0.000 0.508 81 G N -1.247 107.606 108.800 0.089 0.000 2.179 81 G HA2 -0.251 3.711 3.960 0.003 0.000 0.260 81 G HA3 -0.251 3.711 3.960 0.003 0.000 0.260 81 G C 0.365 175.411 174.900 0.244 0.000 0.977 81 G CA 1.333 46.472 45.100 0.066 0.000 0.641 81 G HN 1.407 nan 8.290 nan 0.000 0.533 82 R N 1.179 121.869 120.500 0.317 0.000 2.589 82 R HA 0.576 4.918 4.340 0.003 0.000 0.293 82 R C -2.539 173.982 176.300 0.369 0.000 0.963 82 R CA -2.116 54.197 56.100 0.355 0.000 0.905 82 R CB 2.059 32.470 30.300 0.185 0.000 1.144 82 R HN 0.070 nan 8.270 nan 0.000 0.459 83 P HA 0.014 nan 4.420 nan 0.000 0.276 83 P C 0.290 177.533 177.300 -0.095 0.000 1.235 83 P CA -0.059 62.889 63.100 -0.253 0.000 0.772 83 P CB 1.344 32.923 31.700 -0.203 0.000 0.871 84 V N 0.067 119.902 119.914 -0.131 0.000 3.612 84 V HA 0.413 4.535 4.120 0.003 0.000 0.268 84 V C 0.495 176.547 176.094 -0.069 0.000 1.365 84 V CA 0.502 62.768 62.300 -0.056 0.000 1.044 84 V CB -0.609 31.203 31.823 -0.018 0.000 0.820 84 V HN 0.411 nan 8.190 nan 0.000 0.444 85 K N 0.499 120.832 120.400 -0.112 0.000 2.557 85 K HA 0.537 4.859 4.320 0.003 0.000 0.261 85 K C -1.429 175.103 176.600 -0.113 0.000 0.932 85 K CA -0.314 55.920 56.287 -0.089 0.000 0.829 85 K CB 2.303 34.761 32.500 -0.070 0.000 1.358 85 K HN 0.303 nan 8.250 nan 0.000 0.430 86 Q N 4.295 124.046 119.800 -0.082 0.000 2.323 86 Q HA 0.523 4.865 4.340 0.003 0.000 0.271 86 Q C -1.540 174.426 176.000 -0.057 0.000 1.048 86 Q CA -0.795 54.963 55.803 -0.075 0.000 0.792 86 Q CB 1.326 30.023 28.738 -0.067 0.000 1.280 86 Q HN 0.621 nan 8.270 nan 0.000 0.441 87 L N 5.243 126.435 121.223 -0.051 0.000 2.333 87 L HA 0.569 4.911 4.340 0.003 0.000 0.280 87 L C -0.662 176.191 176.870 -0.029 0.000 1.004 87 L CA -0.691 54.118 54.840 -0.050 0.000 0.820 87 L CB 1.682 43.693 42.059 -0.080 0.000 1.247 87 L HN 0.607 nan 8.230 nan 0.000 0.416 88 I N 2.724 123.283 120.570 -0.019 0.000 2.377 88 I HA 0.706 4.879 4.170 0.003 0.000 0.293 88 I C 0.723 176.850 176.117 0.016 0.000 0.987 88 I CA -0.285 61.015 61.300 0.000 0.000 1.185 88 I CB 1.644 39.644 38.000 -0.000 0.000 1.341 88 I HN 0.786 nan 8.210 nan 0.000 0.455 89 G N 4.230 113.053 108.800 0.039 0.000 2.756 89 G HA2 -0.274 3.688 3.960 0.003 0.000 0.678 89 G HA3 -0.274 3.688 3.960 0.003 0.000 0.678 89 G C -0.842 174.104 174.900 0.077 0.000 1.349 89 G CA -0.849 44.294 45.100 0.073 0.000 0.847 89 G HN 0.665 nan 8.290 nan 0.000 0.548 90 Y N 1.208 121.513 120.300 0.008 0.000 2.811 90 Y HA 0.385 4.937 4.550 0.003 0.000 0.334 90 Y C 0.666 176.558 175.900 -0.013 0.000 1.247 90 Y CA 0.817 58.916 58.100 -0.000 0.000 1.526 90 Y CB 0.608 39.071 38.460 0.005 0.000 1.284 90 Y HN 0.505 nan 8.280 nan 0.000 0.586 91 Q N 8.588 127.969 119.800 -0.699 0.000 2.320 91 Q HA 0.334 4.676 4.340 0.003 0.000 0.268 91 Q C -2.606 172.999 176.000 -0.658 0.000 1.023 91 Q CA -2.096 53.426 55.803 -0.469 0.000 0.744 91 Q CB 1.740 30.279 28.738 -0.331 0.000 1.246 91 Q HN 0.521 nan 8.270 nan 0.000 0.462 92 P HA 0.059 nan 4.420 nan 0.000 0.274 92 P C 0.643 177.875 177.300 -0.114 0.000 1.246 92 P CA -0.320 62.703 63.100 -0.129 0.000 0.795 92 P CB 1.581 33.364 31.700 0.137 0.000 1.006 93 K N 1.461 121.836 120.400 -0.041 0.000 2.052 93 K HA -0.248 4.074 4.320 0.003 0.000 0.215 93 K C 1.671 178.283 176.600 0.019 0.000 1.053 93 K CA 2.180 58.469 56.287 0.003 0.000 0.934 93 K CB -0.285 32.247 32.500 0.053 0.000 0.717 93 K HN 0.377 nan 8.250 nan 0.000 0.450 94 E N -0.162 120.053 120.200 0.026 0.000 2.085 94 E HA -0.222 4.130 4.350 0.003 0.000 0.194 94 E C 2.355 178.960 176.600 0.007 0.000 0.994 94 E CA 1.205 57.624 56.400 0.031 0.000 0.801 94 E CB -0.003 29.716 29.700 0.032 0.000 0.743 94 E HN 0.389 nan 8.360 nan 0.000 0.453 95 Q N 0.483 120.268 119.800 -0.025 0.000 2.046 95 Q HA -0.085 4.257 4.340 0.003 0.000 0.200 95 Q C 2.444 178.388 176.000 -0.093 0.000 0.975 95 Q CA 0.868 56.640 55.803 -0.051 0.000 0.836 95 Q CB -0.349 28.351 28.738 -0.064 0.000 0.896 95 Q HN 0.369 nan 8.270 nan 0.000 0.428 96 L N 1.021 122.150 121.223 -0.156 0.000 2.012 96 L HA -0.227 4.115 4.340 0.003 0.000 0.210 96 L C 2.408 179.171 176.870 -0.178 0.000 1.073 96 L CA 1.276 55.940 54.840 -0.295 0.000 0.748 96 L CB -0.346 41.421 42.059 -0.487 0.000 0.891 96 L HN 0.239 nan 8.230 nan 0.000 0.431 97 E N -0.079 120.134 120.200 0.022 0.000 2.058 97 E HA -0.242 4.110 4.350 0.003 0.000 0.194 97 E C 2.184 178.829 176.600 0.074 0.000 0.997 97 E CA 1.529 58.033 56.400 0.174 0.000 0.801 97 E CB -0.265 29.549 29.700 0.189 0.000 0.746 97 E HN 0.513 nan 8.360 nan 0.000 0.450 98 A N 1.476 124.313 122.820 0.027 0.000 1.898 98 A HA -0.180 4.142 4.320 0.003 0.000 0.216 98 A C 2.136 179.715 177.584 -0.008 0.000 1.181 98 A CA 1.191 53.235 52.037 0.012 0.000 0.620 98 A CB -0.309 18.694 19.000 0.006 0.000 0.819 98 A HN 0.110 nan 8.150 nan 0.000 0.442 99 Q N -0.401 119.377 119.800 -0.037 0.000 2.167 99 Q HA -0.012 4.330 4.340 0.003 0.000 0.202 99 Q C 1.793 177.764 176.000 -0.048 0.000 0.970 99 Q CA 1.164 56.937 55.803 -0.051 0.000 0.855 99 Q CB -0.228 28.460 28.738 -0.083 0.000 0.911 99 Q HN 0.744 nan 8.270 nan 0.000 0.438 100 L N -0.751 120.443 121.223 -0.047 0.000 2.640 100 L HA 0.246 4.588 4.340 0.003 0.000 0.230 100 L C 2.182 179.063 176.870 0.017 0.000 1.123 100 L CA 0.203 55.037 54.840 -0.011 0.000 0.900 100 L CB -0.417 41.645 42.059 0.005 0.000 1.146 100 L HN -0.046 nan 8.230 nan 0.000 0.484 101 A N 1.541 124.370 122.820 0.014 0.000 1.915 101 A HA -0.293 4.029 4.320 0.003 0.000 0.220 101 A C 1.634 179.215 177.584 -0.005 0.000 1.198 101 A CA 2.489 54.529 52.037 0.006 0.000 0.647 101 A CB -0.778 18.233 19.000 0.018 0.000 0.825 101 A HN 0.514 nan 8.150 nan 0.000 0.456 102 D N -0.914 119.485 120.400 -0.002 0.000 2.411 102 D HA 0.057 4.699 4.640 0.003 0.000 0.226 102 D C 0.913 177.211 176.300 -0.003 0.000 0.988 102 D CA 0.922 54.921 54.000 -0.002 0.000 0.938 102 D CB -0.084 40.714 40.800 -0.003 0.000 0.883 102 D HN 0.295 nan 8.370 nan 0.000 0.525 103 V N -0.196 119.714 119.914 -0.007 0.000 3.398 103 V HA 0.116 4.238 4.120 0.003 0.000 0.298 103 V C 1.348 177.425 176.094 -0.028 0.000 1.496 103 V CA -0.005 62.291 62.300 -0.005 0.000 1.044 103 V CB 0.227 32.056 31.823 0.009 0.000 0.880 103 V HN 0.217 nan 8.190 nan 0.000 0.443 104 L N 0.396 121.590 121.223 -0.049 0.000 2.629 104 L HA 0.252 4.594 4.340 0.003 0.000 0.230 104 L C 0.863 177.720 176.870 -0.022 0.000 1.151 104 L CA 0.469 55.255 54.840 -0.090 0.000 0.924 104 L CB -0.026 41.944 42.059 -0.148 0.000 1.137 104 L HN 0.449 nan 8.230 nan 0.000 0.457 105 Q N 0.000 119.795 119.800 -0.009 0.000 2.315 105 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 105 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 105 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 105 Q HN 0.000 nan 8.270 nan 0.000 0.481