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 1v07_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVNWAAVVDD FYQELFKAHP EYQNKFGFKG VALGSLKGNA AYKTQAGKVV DATA SEQUENCE DYINAAIGGS ADAAGLASRH KGRNVGSAEF HNAKACLAKA CSAHGAPDLG DATA SEQUENCE HAIDDILSHL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.228 176.300 -0.120 0.000 1.140 0 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 0 M CB 0.000 32.603 32.600 0.004 0.000 1.302 1 V N 2.236 122.016 119.914 -0.223 0.000 2.788 1 V HA -0.012 4.107 4.120 -0.002 0.000 0.307 1 V C 0.591 176.368 176.094 -0.527 0.000 1.069 1 V CA 0.239 62.235 62.300 -0.506 0.000 1.173 1 V CB 0.501 31.709 31.823 -1.024 0.000 0.925 1 V HN 0.858 nan 8.190 nan 0.000 0.492 2 N N 3.817 122.252 118.700 -0.442 0.000 2.968 2 N HA 0.096 4.835 4.740 -0.002 0.000 0.271 2 N C 0.646 175.974 175.510 -0.303 0.000 1.174 2 N CA -0.029 52.855 53.050 -0.276 0.000 1.096 2 N CB -0.157 38.224 38.487 -0.176 0.000 1.403 2 N HN 0.708 nan 8.380 nan 0.000 0.522 3 W N 1.847 123.106 121.300 -0.069 0.000 2.392 3 W HA -0.119 4.540 4.660 -0.001 0.000 0.279 3 W C 2.151 178.626 176.519 -0.073 0.000 1.225 3 W CA 0.697 57.997 57.345 -0.075 0.000 1.233 3 W CB -0.026 29.406 29.460 -0.046 0.000 1.122 3 W HN 0.528 nan 8.180 nan 0.000 0.561 4 A N 0.708 123.614 122.820 0.144 0.000 1.883 4 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 4 A C 2.081 179.692 177.584 0.047 0.000 1.186 4 A CA 2.449 54.544 52.037 0.097 0.000 0.624 4 A CB -1.269 17.773 19.000 0.070 0.000 0.822 4 A HN 0.215 nan 8.150 nan 0.000 0.444 5 A N -0.732 122.047 122.820 -0.069 0.000 1.930 5 A HA 0.057 4.376 4.320 -0.002 0.000 0.217 5 A C 2.225 179.631 177.584 -0.297 0.000 1.175 5 A CA 1.636 53.569 52.037 -0.174 0.000 0.627 5 A CB -0.875 17.953 19.000 -0.288 0.000 0.815 5 A HN 0.374 nan 8.150 nan 0.000 0.443 6 V N -0.360 119.342 119.914 -0.353 0.000 2.255 6 V HA -0.252 3.867 4.120 -0.002 0.000 0.247 6 V C 2.573 178.735 176.094 0.114 0.000 1.051 6 V CA 2.127 64.355 62.300 -0.120 0.000 1.018 6 V CB -0.826 31.062 31.823 0.110 0.000 0.641 6 V HN 0.371 nan 8.190 nan 0.000 0.445 7 V N 0.149 120.152 119.914 0.149 0.000 2.343 7 V HA -0.257 3.862 4.120 -0.002 0.000 0.247 7 V C 2.291 178.569 176.094 0.306 0.000 1.051 7 V CA 2.146 64.567 62.300 0.201 0.000 1.036 7 V CB -0.730 31.195 31.823 0.169 0.000 0.654 7 V HN 0.573 nan 8.190 nan 0.000 0.451 8 D N 0.022 120.582 120.400 0.267 0.000 2.123 8 D HA -0.168 4.471 4.640 -0.002 0.000 0.196 8 D C 1.920 178.359 176.300 0.231 0.000 0.992 8 D CA 1.457 55.644 54.000 0.312 0.000 0.833 8 D CB -0.308 40.624 40.800 0.220 0.000 0.954 8 D HN 0.406 nan 8.370 nan 0.000 0.455 9 D N -0.440 120.079 120.400 0.200 0.000 2.183 9 D HA -0.103 4.536 4.640 -0.002 0.000 0.203 9 D C 1.821 178.207 176.300 0.143 0.000 0.969 9 D CA 0.146 54.253 54.000 0.179 0.000 0.842 9 D CB -0.322 40.632 40.800 0.256 0.000 0.957 9 D HN 0.179 nan 8.370 nan 0.000 0.484 10 F N 0.778 120.731 119.950 0.004 0.000 2.095 10 F HA -0.277 4.248 4.527 -0.002 0.000 0.298 10 F C 1.971 177.658 175.800 -0.189 0.000 1.104 10 F CA 1.390 59.320 58.000 -0.117 0.000 1.232 10 F CB -0.588 38.280 39.000 -0.221 0.000 0.987 10 F HN -0.089 nan 8.300 nan 0.000 0.475 11 Y N 0.827 120.889 120.300 -0.396 0.000 2.314 11 Y HA -0.154 4.395 4.550 -0.002 0.000 0.293 11 Y C 2.611 178.249 175.900 -0.436 0.000 1.129 11 Y CA 1.388 59.088 58.100 -0.667 0.000 1.201 11 Y CB -0.893 37.477 38.460 -0.149 0.000 0.999 11 Y HN 0.144 nan 8.280 nan 0.000 0.541 12 Q N 0.316 120.101 119.800 -0.025 0.000 2.096 12 Q HA -0.182 4.157 4.340 -0.002 0.000 0.204 12 Q C 1.994 177.958 176.000 -0.059 0.000 0.982 12 Q CA 1.370 57.172 55.803 -0.001 0.000 0.850 12 Q CB -0.269 28.483 28.738 0.024 0.000 0.901 12 Q HN 0.525 nan 8.270 nan 0.000 0.422 13 E N 0.541 120.674 120.200 -0.112 0.000 2.047 13 E HA -0.132 4.217 4.350 -0.002 0.000 0.191 13 E C 2.168 178.670 176.600 -0.164 0.000 0.987 13 E CA 0.440 56.780 56.400 -0.101 0.000 0.799 13 E CB -0.306 29.362 29.700 -0.053 0.000 0.752 13 E HN 0.181 nan 8.360 nan 0.000 0.449 14 L N 0.215 121.205 121.223 -0.388 0.000 2.017 14 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 14 L C 2.073 178.837 176.870 -0.177 0.000 1.073 14 L CA 1.609 56.206 54.840 -0.404 0.000 0.745 14 L CB -0.400 41.112 42.059 -0.911 0.000 0.894 14 L HN -0.036 nan 8.230 nan 0.000 0.432 15 F N -0.469 119.474 119.950 -0.013 0.000 2.615 15 F HA 0.043 4.569 4.527 -0.002 0.000 0.297 15 F C 2.259 178.033 175.800 -0.044 0.000 1.124 15 F CA 0.459 58.465 58.000 0.010 0.000 1.451 15 F CB -0.769 38.259 39.000 0.047 0.000 1.103 15 F HN 0.046 nan 8.300 nan 0.000 0.569 16 K N 0.155 120.605 120.400 0.083 0.000 2.057 16 K HA -0.029 4.290 4.320 -0.002 0.000 0.206 16 K C 2.275 178.829 176.600 -0.076 0.000 1.050 16 K CA 1.200 57.491 56.287 0.006 0.000 0.935 16 K CB -0.293 32.199 32.500 -0.013 0.000 0.715 16 K HN 0.190 nan 8.250 nan 0.000 0.439 17 A N 0.475 123.213 122.820 -0.136 0.000 1.970 17 A HA -0.051 4.268 4.320 -0.002 0.000 0.216 17 A C 0.222 177.384 177.584 -0.702 0.000 1.170 17 A CA 1.000 52.824 52.037 -0.357 0.000 0.645 17 A CB -0.124 18.698 19.000 -0.297 0.000 0.816 17 A HN 0.307 nan 8.150 nan 0.000 0.447 18 H N -1.774 117.180 119.070 -0.194 0.000 2.429 18 H HA 0.284 4.839 4.556 -0.002 0.000 0.231 18 H C -2.330 172.895 175.328 -0.171 0.000 1.416 18 H CA -1.358 54.456 56.048 -0.390 0.000 1.443 18 H CB 0.875 29.945 29.762 -1.154 0.000 1.591 18 H HN 0.178 nan 8.280 nan 0.000 0.507 19 P HA -0.205 nan 4.420 nan 0.000 0.220 19 P C 1.630 178.988 177.300 0.096 0.000 1.148 19 P CA 1.040 64.191 63.100 0.086 0.000 0.803 19 P CB 0.481 32.194 31.700 0.022 0.000 0.782 20 E N -1.180 119.075 120.200 0.092 0.000 2.338 20 E HA -0.198 4.151 4.350 -0.002 0.000 0.197 20 E C 1.253 178.037 176.600 0.307 0.000 1.007 20 E CA 1.143 57.631 56.400 0.147 0.000 0.849 20 E CB -1.130 28.654 29.700 0.141 0.000 0.774 20 E HN 0.266 nan 8.360 nan 0.000 0.506 21 Y N 1.613 122.077 120.300 0.272 0.000 2.352 21 Y HA -0.068 4.482 4.550 -0.001 0.000 0.292 21 Y C 2.473 178.612 175.900 0.397 0.000 1.136 21 Y CA 0.842 59.161 58.100 0.364 0.000 1.227 21 Y CB -0.840 37.935 38.460 0.525 0.000 0.991 21 Y HN 0.203 nan 8.280 nan 0.000 0.545 22 Q N 0.335 120.292 119.800 0.262 0.000 2.291 22 Q HA -0.175 4.164 4.340 -0.002 0.000 0.206 22 Q C 1.367 177.346 176.000 -0.035 0.000 0.976 22 Q CA 1.063 56.721 55.803 -0.241 0.000 0.875 22 Q CB 0.011 28.306 28.738 -0.740 0.000 0.927 22 Q HN 0.374 nan 8.270 nan 0.000 0.450 23 N N 0.492 119.209 118.700 0.028 0.000 2.453 23 N HA -0.097 4.642 4.740 -0.002 0.000 0.183 23 N C 0.700 176.172 175.510 -0.063 0.000 1.041 23 N CA 0.894 53.933 53.050 -0.020 0.000 0.900 23 N CB 0.091 38.584 38.487 0.011 0.000 0.961 23 N HN 0.274 nan 8.380 nan 0.000 0.443 24 K N -0.557 119.798 120.400 -0.075 0.000 2.487 24 K HA 0.096 4.415 4.320 -0.002 0.000 0.192 24 K C -0.154 176.139 176.600 -0.511 0.000 1.027 24 K CA 0.230 56.348 56.287 -0.283 0.000 1.054 24 K CB 0.232 32.518 32.500 -0.357 0.000 0.824 24 K HN 0.037 nan 8.250 nan 0.000 0.510 25 F N -1.082 118.645 119.950 -0.372 0.000 2.509 25 F HA 0.297 4.824 4.527 -0.001 0.000 0.334 25 F C 1.725 177.187 175.800 -0.563 0.000 1.060 25 F CA -0.945 56.684 58.000 -0.618 0.000 0.997 25 F CB 0.827 38.967 39.000 -1.433 0.000 1.271 25 F HN -0.154 nan 8.300 nan 0.000 0.488 26 G N 0.163 108.822 108.800 -0.236 0.000 2.598 26 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.215 26 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.215 26 G C 0.759 175.650 174.900 -0.014 0.000 1.131 26 G CA 0.292 45.346 45.100 -0.078 0.000 0.785 26 G HN 0.533 nan 8.290 nan 0.000 0.539 27 F N 0.035 120.035 119.950 0.084 0.000 2.668 27 F HA 0.500 5.026 4.527 -0.001 0.000 0.297 27 F C 0.793 176.566 175.800 -0.045 0.000 1.124 27 F CA -1.824 56.183 58.000 0.011 0.000 1.353 27 F CB -0.355 38.645 39.000 0.000 0.000 0.992 27 F HN -0.168 nan 8.300 nan 0.000 0.524 28 K N 1.664 121.984 120.400 -0.133 0.000 2.543 28 K HA 0.214 4.533 4.320 -0.002 0.000 0.279 28 K C 1.405 177.990 176.600 -0.026 0.000 1.001 28 K CA 1.413 57.645 56.287 -0.092 0.000 1.088 28 K CB -0.118 32.330 32.500 -0.085 0.000 0.863 28 K HN 0.703 nan 8.250 nan 0.000 0.488 29 G N 1.982 110.761 108.800 -0.035 0.000 2.225 29 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.254 29 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.254 29 G C -0.053 174.838 174.900 -0.014 0.000 0.988 29 G CA 0.082 45.169 45.100 -0.022 0.000 0.625 29 G HN 0.562 nan 8.290 nan 0.000 0.527 30 V N 2.064 121.979 119.914 0.002 0.000 2.530 30 V HA 0.620 4.739 4.120 -0.002 0.000 0.282 30 V C 1.262 177.330 176.094 -0.043 0.000 1.048 30 V CA -0.169 62.127 62.300 -0.007 0.000 0.997 30 V CB 1.166 33.000 31.823 0.019 0.000 0.987 30 V HN 1.225 nan 8.190 nan 0.000 0.477 31 A N 5.070 127.862 122.820 -0.046 0.000 2.565 31 A HA 0.201 4.520 4.320 -0.002 0.000 0.237 31 A C 1.271 178.806 177.584 -0.081 0.000 1.053 31 A CA -0.066 51.939 52.037 -0.053 0.000 0.755 31 A CB -0.066 18.908 19.000 -0.043 0.000 0.980 31 A HN 0.928 nan 8.150 nan 0.000 0.506 32 L N 2.809 123.993 121.223 -0.065 0.000 2.042 32 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 32 L C 2.560 179.364 176.870 -0.110 0.000 1.076 32 L CA 1.727 56.521 54.840 -0.076 0.000 0.749 32 L CB -0.614 41.438 42.059 -0.013 0.000 0.893 32 L HN 0.919 nan 8.230 nan 0.000 0.432 33 G N -1.148 107.605 108.800 -0.077 0.000 2.776 33 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.209 33 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.209 33 G C 1.350 176.195 174.900 -0.093 0.000 1.145 33 G CA 0.841 45.896 45.100 -0.074 0.000 0.791 33 G HN 0.519 nan 8.290 nan 0.000 0.530 34 S N -0.742 114.888 115.700 -0.117 0.000 2.629 34 S HA 0.261 4.730 4.470 -0.002 0.000 0.236 34 S C 1.820 176.307 174.600 -0.189 0.000 1.010 34 S CA -0.385 57.746 58.200 -0.116 0.000 0.981 34 S CB 0.018 63.175 63.200 -0.072 0.000 0.919 34 S HN 0.185 nan 8.310 nan 0.000 0.514 35 L N 1.285 122.309 121.223 -0.331 0.000 2.081 35 L HA -0.082 4.257 4.340 -0.002 0.000 0.212 35 L C 2.492 179.025 176.870 -0.562 0.000 1.080 35 L CA 1.397 55.856 54.840 -0.636 0.000 0.754 35 L CB -0.464 40.874 42.059 -1.203 0.000 0.893 35 L HN 0.338 nan 8.230 nan 0.000 0.433 36 K N -0.289 119.896 120.400 -0.358 0.000 2.360 36 K HA -0.082 4.237 4.320 -0.002 0.000 0.201 36 K C 1.697 178.293 176.600 -0.007 0.000 1.046 36 K CA 0.958 57.189 56.287 -0.094 0.000 0.945 36 K CB -0.183 32.294 32.500 -0.039 0.000 0.750 36 K HN 0.391 nan 8.250 nan 0.000 0.464 37 G N 0.630 109.402 108.800 -0.046 0.000 3.189 37 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.225 37 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.225 37 G C -0.048 174.858 174.900 0.010 0.000 1.159 37 G CA -0.340 44.755 45.100 -0.008 0.000 0.763 37 G HN 0.123 nan 8.290 nan 0.000 0.549 38 N N 0.580 119.290 118.700 0.017 0.000 2.408 38 N HA 0.397 5.136 4.740 -0.002 0.000 0.280 38 N C 1.274 176.845 175.510 0.100 0.000 1.002 38 N CA 0.055 53.135 53.050 0.051 0.000 0.907 38 N CB 1.949 40.456 38.487 0.033 0.000 1.161 38 N HN -0.089 nan 8.380 nan 0.000 0.488 39 A N 4.032 126.906 122.820 0.090 0.000 1.902 39 A HA -0.065 4.254 4.320 -0.002 0.000 0.217 39 A C 2.090 179.743 177.584 0.115 0.000 1.181 39 A CA 1.876 53.966 52.037 0.088 0.000 0.623 39 A CB -0.817 18.224 19.000 0.068 0.000 0.818 39 A HN 0.800 nan 8.150 nan 0.000 0.443 40 A N -1.322 121.599 122.820 0.168 0.000 1.908 40 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 40 A C 2.173 179.928 177.584 0.285 0.000 1.181 40 A CA 1.793 53.980 52.037 0.249 0.000 0.627 40 A CB -0.861 18.334 19.000 0.326 0.000 0.818 40 A HN 0.802 nan 8.150 nan 0.000 0.445 41 Y N 0.551 120.880 120.300 0.049 0.000 2.200 41 Y HA -0.134 4.415 4.550 -0.002 0.000 0.290 41 Y C 2.222 178.028 175.900 -0.156 0.000 1.137 41 Y CA 2.106 59.981 58.100 -0.375 0.000 1.163 41 Y CB -0.191 37.811 38.460 -0.764 0.000 0.988 41 Y HN 0.250 nan 8.280 nan 0.000 0.518 42 K N -0.662 119.703 120.400 -0.059 0.000 2.057 42 K HA -0.155 4.164 4.320 -0.002 0.000 0.207 42 K C 2.049 178.589 176.600 -0.101 0.000 1.049 42 K CA 1.918 58.158 56.287 -0.078 0.000 0.931 42 K CB -0.369 32.154 32.500 0.039 0.000 0.714 42 K HN 0.279 nan 8.250 nan 0.000 0.440 43 T N 0.950 115.488 114.554 -0.026 0.000 2.708 43 T HA -0.197 4.152 4.350 -0.002 0.000 0.266 43 T C 1.874 176.581 174.700 0.011 0.000 1.037 43 T CA 1.635 63.743 62.100 0.014 0.000 1.146 43 T CB -0.171 68.731 68.868 0.057 0.000 0.865 43 T HN 0.209 nan 8.240 nan 0.000 0.435 44 Q N 1.397 121.203 119.800 0.011 0.000 2.084 44 Q HA 0.078 4.417 4.340 -0.002 0.000 0.202 44 Q C 2.272 178.282 176.000 0.017 0.000 0.978 44 Q CA 1.943 57.797 55.803 0.086 0.000 0.844 44 Q CB -0.812 28.063 28.738 0.228 0.000 0.898 44 Q HN 0.466 nan 8.270 nan 0.000 0.426 45 A N -0.132 122.537 122.820 -0.251 0.000 1.940 45 A HA -0.066 4.253 4.320 -0.002 0.000 0.219 45 A C 2.299 179.889 177.584 0.009 0.000 1.176 45 A CA 1.689 53.653 52.037 -0.122 0.000 0.631 45 A CB -1.402 17.343 19.000 -0.425 0.000 0.814 45 A HN 0.566 nan 8.150 nan 0.000 0.446 46 G N -0.447 108.342 108.800 -0.018 0.000 2.422 46 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.218 46 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.218 46 G C 1.649 176.586 174.900 0.060 0.000 1.140 46 G CA 1.033 46.151 45.100 0.029 0.000 0.775 46 G HN 0.591 nan 8.290 nan 0.000 0.545 47 K N -0.031 120.417 120.400 0.080 0.000 2.057 47 K HA -0.009 4.310 4.320 -0.002 0.000 0.207 47 K C 2.554 179.237 176.600 0.138 0.000 1.049 47 K CA 1.016 57.369 56.287 0.110 0.000 0.931 47 K CB -0.225 32.351 32.500 0.127 0.000 0.714 47 K HN 0.219 nan 8.250 nan 0.000 0.440 48 V N 1.002 121.007 119.914 0.151 0.000 2.307 48 V HA -0.213 3.906 4.120 -0.002 0.000 0.245 48 V C 2.275 178.413 176.094 0.072 0.000 1.045 48 V CA 1.419 63.799 62.300 0.134 0.000 1.024 48 V CB -0.335 31.575 31.823 0.145 0.000 0.651 48 V HN 0.072 nan 8.190 nan 0.000 0.449 49 V N 0.355 120.306 119.914 0.062 0.000 2.332 49 V HA -0.300 3.819 4.120 -0.002 0.000 0.248 49 V C 2.314 178.402 176.094 -0.011 0.000 1.055 49 V CA 2.306 64.624 62.300 0.029 0.000 1.038 49 V CB -0.753 31.119 31.823 0.081 0.000 0.651 49 V HN 0.555 nan 8.190 nan 0.000 0.450 50 D N -1.273 119.146 120.400 0.032 0.000 2.117 50 D HA -0.200 4.439 4.640 -0.002 0.000 0.197 50 D C 1.919 178.209 176.300 -0.017 0.000 0.987 50 D CA 1.494 55.501 54.000 0.013 0.000 0.829 50 D CB -0.290 40.538 40.800 0.046 0.000 0.961 50 D HN 0.591 nan 8.370 nan 0.000 0.460 51 Y N 1.165 121.424 120.300 -0.068 0.000 2.181 51 Y HA -0.132 4.417 4.550 -0.002 0.000 0.288 51 Y C 2.229 178.029 175.900 -0.165 0.000 1.146 51 Y CA 1.172 59.222 58.100 -0.083 0.000 1.164 51 Y CB -0.292 38.143 38.460 -0.042 0.000 0.982 51 Y HN -0.097 nan 8.280 nan 0.000 0.515 52 I N 0.336 120.793 120.570 -0.189 0.000 2.163 52 I HA -0.393 3.776 4.170 -0.002 0.000 0.243 52 I C 1.866 177.675 176.117 -0.513 0.000 1.085 52 I CA 2.105 63.134 61.300 -0.451 0.000 1.347 52 I CB -0.540 37.065 38.000 -0.658 0.000 1.044 52 I HN 0.318 nan 8.210 nan 0.000 0.408 53 N N 0.462 118.929 118.700 -0.388 0.000 2.223 53 N HA -0.126 4.613 4.740 -0.002 0.000 0.185 53 N C 1.896 177.267 175.510 -0.232 0.000 1.016 53 N CA 1.062 53.954 53.050 -0.264 0.000 0.863 53 N CB -0.137 38.277 38.487 -0.122 0.000 0.983 53 N HN 0.345 nan 8.380 nan 0.000 0.429 54 A N 0.950 123.603 122.820 -0.278 0.000 1.930 54 A HA 0.058 4.377 4.320 -0.002 0.000 0.217 54 A C 2.289 179.667 177.584 -0.344 0.000 1.175 54 A CA 1.507 53.372 52.037 -0.286 0.000 0.627 54 A CB -0.742 18.076 19.000 -0.303 0.000 0.815 54 A HN 0.327 nan 8.150 nan 0.000 0.443 55 A N 0.070 122.597 122.820 -0.488 0.000 1.902 55 A HA -0.070 4.249 4.320 -0.002 0.000 0.217 55 A C 2.098 179.539 177.584 -0.237 0.000 1.181 55 A CA 1.503 53.303 52.037 -0.395 0.000 0.623 55 A CB -0.608 18.136 19.000 -0.426 0.000 0.818 55 A HN 0.481 nan 8.150 nan 0.000 0.443 56 I N -0.274 120.156 120.570 -0.234 0.000 2.226 56 I HA -0.197 3.972 4.170 -0.002 0.000 0.245 56 I C 2.539 178.597 176.117 -0.099 0.000 1.100 56 I CA 1.213 62.429 61.300 -0.140 0.000 1.374 56 I CB -0.425 37.503 38.000 -0.121 0.000 1.057 56 I HN 0.400 nan 8.210 nan 0.000 0.413 57 G N -0.457 108.273 108.800 -0.116 0.000 2.650 57 G HA2 0.140 4.099 3.960 -0.002 0.000 0.214 57 G HA3 0.140 4.099 3.960 -0.002 0.000 0.214 57 G C 1.342 176.195 174.900 -0.079 0.000 1.136 57 G CA 0.627 45.678 45.100 -0.082 0.000 0.789 57 G HN 0.594 nan 8.290 nan 0.000 0.536 58 G N -0.483 108.256 108.800 -0.101 0.000 2.144 58 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.218 58 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.218 58 G C 1.049 175.897 174.900 -0.085 0.000 0.988 58 G CA 0.946 45.995 45.100 -0.084 0.000 0.659 58 G HN 1.392 nan 8.290 nan 0.000 0.522 59 S N -1.144 114.489 115.700 -0.111 0.000 2.559 59 S HA 0.721 5.190 4.470 -0.002 0.000 0.226 59 S C 1.141 175.672 174.600 -0.115 0.000 1.000 59 S CA 1.158 59.302 58.200 -0.093 0.000 0.948 59 S CB 0.759 63.912 63.200 -0.078 0.000 0.870 59 S HN 1.851 nan 8.310 nan 0.000 0.497 60 A N 1.804 124.511 122.820 -0.188 0.000 2.462 60 A HA 0.427 4.746 4.320 -0.002 0.000 0.243 60 A C -0.005 177.544 177.584 -0.059 0.000 1.076 60 A CA -0.135 51.752 52.037 -0.249 0.000 0.773 60 A CB 0.046 18.698 19.000 -0.580 0.000 1.010 60 A HN 0.329 nan 8.150 nan 0.000 0.493 61 D N 2.311 122.746 120.400 0.057 0.000 2.499 61 D HA 0.490 5.129 4.640 -0.002 0.000 0.225 61 D C 1.007 177.377 176.300 0.117 0.000 1.124 61 D CA 0.340 54.376 54.000 0.061 0.000 0.938 61 D CB 0.653 41.477 40.800 0.041 0.000 1.014 61 D HN 0.456 nan 8.370 nan 0.000 0.517 62 A N 3.324 126.204 122.820 0.100 0.000 1.933 62 A HA -0.016 4.303 4.320 -0.002 0.000 0.218 62 A C 2.143 179.663 177.584 -0.107 0.000 1.175 62 A CA 1.630 53.727 52.037 0.099 0.000 0.628 62 A CB -0.456 18.635 19.000 0.152 0.000 0.814 62 A HN 0.569 nan 8.150 nan 0.000 0.444 63 A N -0.437 122.165 122.820 -0.363 0.000 1.902 63 A HA 0.104 4.423 4.320 -0.002 0.000 0.217 63 A C 2.401 179.814 177.584 -0.285 0.000 1.181 63 A CA 1.953 53.575 52.037 -0.692 0.000 0.623 63 A CB -1.352 17.166 19.000 -0.804 0.000 0.818 63 A HN 0.721 nan 8.150 nan 0.000 0.443 64 G N -0.514 108.195 108.800 -0.153 0.000 2.408 64 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.217 64 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.217 64 G C 1.482 176.356 174.900 -0.044 0.000 1.150 64 G CA 1.122 46.177 45.100 -0.075 0.000 0.776 64 G HN 0.431 nan 8.290 nan 0.000 0.542 65 L N 1.302 122.505 121.223 -0.034 0.000 2.027 65 L HA 0.173 4.512 4.340 -0.002 0.000 0.206 65 L C 3.137 180.026 176.870 0.031 0.000 1.074 65 L CA 2.036 56.863 54.840 -0.021 0.000 0.745 65 L CB -0.717 41.221 42.059 -0.202 0.000 0.898 65 L HN 0.236 nan 8.230 nan 0.000 0.433 66 A N -1.532 121.222 122.820 -0.110 0.000 1.873 66 A HA -0.302 4.017 4.320 -0.002 0.000 0.218 66 A C 2.548 180.108 177.584 -0.039 0.000 1.193 66 A CA 2.315 54.265 52.037 -0.145 0.000 0.629 66 A CB -1.345 17.572 19.000 -0.140 0.000 0.826 66 A HN 0.525 nan 8.150 nan 0.000 0.447 67 S N -0.863 114.806 115.700 -0.052 0.000 2.370 67 S HA -0.200 4.269 4.470 -0.002 0.000 0.226 67 S C 2.175 176.762 174.600 -0.022 0.000 1.033 67 S CA 1.600 59.779 58.200 -0.036 0.000 1.011 67 S CB -0.340 62.828 63.200 -0.053 0.000 0.852 67 S HN 0.604 nan 8.310 nan 0.000 0.457 68 R N -0.808 119.678 120.500 -0.023 0.000 2.096 68 R HA -0.061 4.278 4.340 -0.002 0.000 0.235 68 R C 2.222 178.452 176.300 -0.116 0.000 1.127 68 R CA 1.759 57.816 56.100 -0.071 0.000 0.968 68 R CB -0.411 29.834 30.300 -0.091 0.000 0.861 68 R HN 0.562 nan 8.270 nan 0.000 0.440 69 H N 0.254 119.310 119.070 -0.024 0.000 2.357 69 H HA -0.000 4.555 4.556 -0.001 0.000 0.301 69 H C 1.790 177.119 175.328 0.001 0.000 1.082 69 H CA 1.298 57.361 56.048 0.026 0.000 1.342 69 H CB 0.142 30.002 29.762 0.162 0.000 1.389 69 H HN 0.051 nan 8.280 nan 0.000 0.511 70 K N -0.184 120.265 120.400 0.082 0.000 2.152 70 K HA -0.098 4.221 4.320 -0.002 0.000 0.206 70 K C 2.246 178.844 176.600 -0.003 0.000 1.048 70 K CA 1.086 57.392 56.287 0.031 0.000 0.933 70 K CB -0.235 32.271 32.500 0.010 0.000 0.721 70 K HN 0.373 nan 8.250 nan 0.000 0.447 71 G N 0.829 109.613 108.800 -0.027 0.000 2.559 71 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.216 71 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.216 71 G C 1.262 176.120 174.900 -0.069 0.000 1.126 71 G CA 0.185 45.256 45.100 -0.049 0.000 0.778 71 G HN 0.107 nan 8.290 nan 0.000 0.543 72 R N 0.126 120.579 120.500 -0.079 0.000 2.509 72 R HA 0.138 4.477 4.340 -0.002 0.000 0.300 72 R C 0.293 176.552 176.300 -0.068 0.000 0.985 72 R CA -0.500 55.537 56.100 -0.105 0.000 1.092 72 R CB -0.323 29.870 30.300 -0.179 0.000 1.237 72 R HN 0.170 nan 8.270 nan 0.000 0.546 73 N N 0.359 119.040 118.700 -0.031 0.000 2.740 73 N HA -0.140 4.599 4.740 -0.002 0.000 0.248 73 N C -0.894 174.614 175.510 -0.003 0.000 1.062 73 N CA 0.694 53.736 53.050 -0.012 0.000 0.704 73 N CB -1.319 37.157 38.487 -0.019 0.000 0.968 73 N HN -0.015 nan 8.380 nan 0.000 0.547 74 V N -0.424 119.509 119.914 0.031 0.000 2.417 74 V HA 0.841 4.960 4.120 -0.002 0.000 0.291 74 V C 1.165 177.344 176.094 0.141 0.000 1.024 74 V CA -0.025 62.316 62.300 0.069 0.000 0.861 74 V CB 1.816 33.730 31.823 0.152 0.000 0.985 74 V HN 0.370 nan 8.190 nan 0.000 0.436 75 G N 2.307 111.177 108.800 0.116 0.000 3.251 75 G HA2 0.462 4.421 3.960 -0.002 0.000 0.248 75 G HA3 0.462 4.421 3.960 -0.002 0.000 0.248 75 G C 0.945 175.951 174.900 0.177 0.000 1.320 75 G CA 0.344 45.517 45.100 0.122 0.000 0.982 75 G HN 0.690 nan 8.290 nan 0.000 0.575 76 S N -0.613 115.162 115.700 0.126 0.000 2.402 76 S HA 0.010 4.479 4.470 -0.002 0.000 0.229 76 S C 2.480 177.238 174.600 0.264 0.000 1.021 76 S CA 1.663 59.960 58.200 0.162 0.000 0.974 76 S CB -0.490 62.798 63.200 0.147 0.000 0.800 76 S HN 1.046 nan 8.310 nan 0.000 0.484 77 A N 2.212 125.152 122.820 0.199 0.000 1.877 77 A HA -0.116 4.203 4.320 -0.002 0.000 0.216 77 A C 2.135 179.807 177.584 0.147 0.000 1.186 77 A CA 1.758 53.905 52.037 0.183 0.000 0.620 77 A CB -0.909 18.161 19.000 0.118 0.000 0.822 77 A HN 0.542 nan 8.150 nan 0.000 0.443 78 E N -0.794 119.444 120.200 0.065 0.000 2.085 78 E HA -0.162 4.187 4.350 -0.002 0.000 0.194 78 E C 1.582 178.123 176.600 -0.100 0.000 0.994 78 E CA 1.483 57.827 56.400 -0.092 0.000 0.801 78 E CB -0.415 29.079 29.700 -0.343 0.000 0.743 78 E HN 0.681 nan 8.360 nan 0.000 0.453 79 F N 0.091 119.997 119.950 -0.073 0.000 2.234 79 F HA -0.161 4.365 4.527 -0.002 0.000 0.299 79 F C 2.344 178.070 175.800 -0.123 0.000 1.087 79 F CA 1.226 59.150 58.000 -0.127 0.000 1.340 79 F CB -0.046 38.824 39.000 -0.217 0.000 1.031 79 F HN 0.187 nan 8.300 nan 0.000 0.500 80 H N -0.237 118.915 119.070 0.136 0.000 2.389 80 H HA -0.083 4.472 4.556 -0.002 0.000 0.299 80 H C 1.775 177.149 175.328 0.077 0.000 1.081 80 H CA 1.676 57.779 56.048 0.092 0.000 1.345 80 H CB -0.597 29.209 29.762 0.072 0.000 1.393 80 H HN 0.413 nan 8.280 nan 0.000 0.520 81 N N 0.520 119.321 118.700 0.169 0.000 2.120 81 N HA -0.110 4.629 4.740 -0.002 0.000 0.188 81 N C 2.166 177.754 175.510 0.130 0.000 1.024 81 N CA 0.869 54.003 53.050 0.139 0.000 0.852 81 N CB -0.013 38.499 38.487 0.041 0.000 1.003 81 N HN 0.202 nan 8.380 nan 0.000 0.424 82 A N 1.637 124.501 122.820 0.073 0.000 1.933 82 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 82 A C 2.076 179.755 177.584 0.159 0.000 1.175 82 A CA 1.281 53.400 52.037 0.137 0.000 0.628 82 A CB -0.443 18.520 19.000 -0.061 0.000 0.814 82 A HN 0.211 nan 8.150 nan 0.000 0.444 83 K N -0.277 120.170 120.400 0.078 0.000 2.057 83 K HA -0.117 4.202 4.320 -0.002 0.000 0.207 83 K C 2.159 178.812 176.600 0.089 0.000 1.049 83 K CA 1.260 57.582 56.287 0.058 0.000 0.931 83 K CB -0.328 32.193 32.500 0.036 0.000 0.714 83 K HN 0.376 nan 8.250 nan 0.000 0.440 84 A N 0.742 123.630 122.820 0.114 0.000 1.877 84 A HA -0.170 4.149 4.320 -0.002 0.000 0.216 84 A C 2.435 180.091 177.584 0.120 0.000 1.186 84 A CA 1.658 53.759 52.037 0.108 0.000 0.620 84 A CB -0.980 18.086 19.000 0.110 0.000 0.822 84 A HN 0.566 nan 8.150 nan 0.000 0.443 85 C N -1.362 118.029 119.300 0.152 0.000 2.425 85 C HA -0.048 4.411 4.460 -0.002 0.000 0.277 85 C C 2.514 177.664 174.990 0.267 0.000 1.280 85 C CA 1.095 60.211 59.018 0.163 0.000 1.744 85 C CB -1.394 26.398 27.740 0.086 0.000 1.989 85 C HN 0.649 nan 8.230 nan 0.000 0.491 86 L N 1.637 123.041 121.223 0.302 0.000 2.141 86 L HA 0.028 4.367 4.340 -0.002 0.000 0.209 86 L C 2.553 179.493 176.870 0.116 0.000 1.094 86 L CA 2.033 56.970 54.840 0.163 0.000 0.763 86 L CB -0.838 41.137 42.059 -0.141 0.000 0.908 86 L HN 0.263 nan 8.230 nan 0.000 0.437 87 A N -0.531 122.348 122.820 0.099 0.000 1.902 87 A HA -0.231 4.088 4.320 -0.002 0.000 0.217 87 A C 2.291 179.933 177.584 0.096 0.000 1.181 87 A CA 1.901 53.991 52.037 0.087 0.000 0.623 87 A CB -0.445 18.596 19.000 0.068 0.000 0.818 87 A HN 0.496 nan 8.150 nan 0.000 0.443 88 K N -0.170 120.290 120.400 0.100 0.000 2.057 88 K HA -0.062 4.257 4.320 -0.002 0.000 0.207 88 K C 2.328 178.995 176.600 0.112 0.000 1.049 88 K CA 1.190 57.530 56.287 0.089 0.000 0.931 88 K CB -0.364 32.181 32.500 0.075 0.000 0.714 88 K HN 0.428 nan 8.250 nan 0.000 0.440 89 A N 1.238 124.153 122.820 0.159 0.000 1.877 89 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 89 A C 2.455 180.184 177.584 0.241 0.000 1.186 89 A CA 1.548 53.715 52.037 0.217 0.000 0.620 89 A CB -1.071 18.081 19.000 0.255 0.000 0.822 89 A HN 0.428 nan 8.150 nan 0.000 0.443 90 C N -1.268 118.150 119.300 0.196 0.000 2.413 90 C HA -0.081 4.378 4.460 -0.002 0.000 0.276 90 C C 3.285 178.353 174.990 0.130 0.000 1.236 90 C CA 1.436 60.565 59.018 0.186 0.000 1.735 90 C CB -1.211 26.646 27.740 0.195 0.000 2.031 90 C HN 0.671 nan 8.230 nan 0.000 0.474 91 S N 0.500 116.259 115.700 0.100 0.000 2.368 91 S HA -0.126 4.343 4.470 -0.002 0.000 0.225 91 S C 2.013 176.625 174.600 0.019 0.000 1.030 91 S CA 1.479 59.712 58.200 0.055 0.000 0.999 91 S CB -0.345 62.882 63.200 0.045 0.000 0.844 91 S HN 0.624 nan 8.310 nan 0.000 0.459 92 A N 0.122 122.950 122.820 0.014 0.000 2.131 92 A HA -0.098 4.221 4.320 -0.002 0.000 0.220 92 A C 1.609 179.006 177.584 -0.311 0.000 1.158 92 A CA 1.328 53.295 52.037 -0.117 0.000 0.665 92 A CB -0.580 18.357 19.000 -0.105 0.000 0.795 92 A HN 0.769 nan 8.150 nan 0.000 0.460 93 H N -1.876 117.180 119.070 -0.023 0.000 2.672 93 H HA 0.260 4.815 4.556 -0.002 0.000 0.277 93 H C 1.457 176.734 175.328 -0.084 0.000 1.074 93 H CA 0.372 56.383 56.048 -0.061 0.000 1.173 93 H CB 0.267 29.973 29.762 -0.093 0.000 1.558 93 H HN 0.587 nan 8.280 nan 0.000 0.539 94 G N 1.716 110.521 108.800 0.008 0.000 2.249 94 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.273 94 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.273 94 G C 0.371 175.252 174.900 -0.031 0.000 1.036 94 G CA 0.440 45.534 45.100 -0.011 0.000 0.824 94 G HN 0.628 nan 8.290 nan 0.000 0.504 95 A N -0.111 122.689 122.820 -0.032 0.000 2.293 95 A HA 0.865 5.184 4.320 -0.002 0.000 0.302 95 A C -1.476 176.138 177.584 0.051 0.000 1.119 95 A CA -1.366 50.604 52.037 -0.112 0.000 0.823 95 A CB 0.807 19.622 19.000 -0.308 0.000 1.097 95 A HN 0.187 nan 8.150 nan 0.000 0.491 96 P HA 0.145 nan 4.420 nan 0.000 0.269 96 P C -0.621 176.825 177.300 0.242 0.000 1.209 96 P CA 0.028 63.238 63.100 0.183 0.000 0.776 96 P CB 0.332 32.161 31.700 0.216 0.000 0.876 97 D N 0.906 121.408 120.400 0.169 0.000 2.372 97 D HA 0.088 4.727 4.640 -0.002 0.000 0.243 97 D C 0.332 176.716 176.300 0.140 0.000 1.121 97 D CA 0.000 54.088 54.000 0.146 0.000 0.898 97 D CB 0.316 41.181 40.800 0.109 0.000 1.202 97 D HN 0.237 nan 8.370 nan 0.000 0.428 98 L N 3.039 124.313 121.223 0.085 0.000 2.818 98 L HA 0.311 4.650 4.340 -0.002 0.000 0.243 98 L C 2.054 178.932 176.870 0.013 0.000 1.185 98 L CA -0.276 54.579 54.840 0.025 0.000 0.988 98 L CB 0.443 42.458 42.059 -0.073 0.000 1.292 98 L HN 0.668 nan 8.230 nan 0.000 0.519 99 G N -0.692 108.112 108.800 0.006 0.000 2.450 99 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.220 99 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.220 99 G C 1.153 175.972 174.900 -0.135 0.000 1.130 99 G CA 0.765 45.818 45.100 -0.078 0.000 0.760 99 G HN 0.431 nan 8.290 nan 0.000 0.557 100 H N 0.506 119.576 119.070 -0.001 0.000 2.357 100 H HA 0.214 4.769 4.556 -0.002 0.000 0.301 100 H C 2.845 178.165 175.328 -0.014 0.000 1.082 100 H CA 1.207 57.251 56.048 -0.007 0.000 1.342 100 H CB -0.050 29.707 29.762 -0.007 0.000 1.389 100 H HN 0.389 nan 8.280 nan 0.000 0.511 101 A N 1.056 123.930 122.820 0.091 0.000 1.902 101 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 101 A C 2.049 179.660 177.584 0.045 0.000 1.181 101 A CA 1.500 53.567 52.037 0.050 0.000 0.623 101 A CB -0.373 18.632 19.000 0.009 0.000 0.818 101 A HN 0.275 nan 8.150 nan 0.000 0.443 102 I N 0.360 120.937 120.570 0.012 0.000 2.439 102 I HA -0.147 4.022 4.170 -0.002 0.000 0.251 102 I C 1.553 177.637 176.117 -0.055 0.000 1.139 102 I CA 1.235 62.533 61.300 -0.003 0.000 1.438 102 I CB -1.581 36.420 38.000 0.002 0.000 1.085 102 I HN 0.238 nan 8.210 nan 0.000 0.427 103 D N 1.266 121.633 120.400 -0.055 0.000 2.149 103 D HA -0.180 4.459 4.640 -0.002 0.000 0.198 103 D C 1.744 178.007 176.300 -0.062 0.000 0.990 103 D CA 1.151 55.109 54.000 -0.070 0.000 0.839 103 D CB -0.133 40.633 40.800 -0.055 0.000 0.948 103 D HN 0.288 nan 8.370 nan 0.000 0.460 104 D N 0.099 120.488 120.400 -0.018 0.000 2.117 104 D HA -0.076 4.563 4.640 -0.002 0.000 0.197 104 D C 2.298 178.604 176.300 0.010 0.000 0.987 104 D CA 0.430 54.433 54.000 0.005 0.000 0.829 104 D CB -0.198 40.637 40.800 0.057 0.000 0.961 104 D HN 0.282 nan 8.370 nan 0.000 0.460 105 I N 0.475 121.020 120.570 -0.041 0.000 2.226 105 I HA -0.223 3.946 4.170 -0.002 0.000 0.245 105 I C 2.422 178.392 176.117 -0.245 0.000 1.100 105 I CA 0.602 61.806 61.300 -0.160 0.000 1.374 105 I CB -0.174 37.587 38.000 -0.398 0.000 1.057 105 I HN -0.044 nan 8.210 nan 0.000 0.413 106 L N 0.601 121.671 121.223 -0.255 0.000 2.127 106 L HA -0.213 4.126 4.340 -0.002 0.000 0.211 106 L C 2.661 179.432 176.870 -0.166 0.000 1.089 106 L CA 1.614 56.313 54.840 -0.235 0.000 0.757 106 L CB -0.540 41.383 42.059 -0.225 0.000 0.899 106 L HN 0.397 nan 8.230 nan 0.000 0.434 107 S N -2.164 113.421 115.700 -0.192 0.000 2.547 107 S HA -0.163 4.306 4.470 -0.002 0.000 0.235 107 S C 1.248 175.614 174.600 -0.391 0.000 0.980 107 S CA 0.746 58.784 58.200 -0.271 0.000 0.941 107 S CB -0.503 62.504 63.200 -0.322 0.000 0.763 107 S HN 0.572 nan 8.310 nan 0.000 0.532 108 H N -0.360 118.648 119.070 -0.103 0.000 2.755 108 H HA 0.531 5.086 4.556 -0.002 0.000 0.273 108 H C 0.238 175.503 175.328 -0.104 0.000 1.055 108 H CA -0.364 55.629 56.048 -0.093 0.000 1.191 108 H CB 0.367 30.069 29.762 -0.100 0.000 1.536 108 H HN 0.283 nan 8.280 nan 0.000 0.529 109 L N 0.000 121.195 121.223 -0.046 0.000 2.949 109 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 109 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 109 L CB 0.000 41.985 42.059 -0.123 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502