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 3jri_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 0.000 176.010 176.300 -0.484 0.000 1.140 1 M CA 0.000 55.072 55.300 -0.380 0.000 0.988 1 M CB 0.000 32.511 32.600 -0.149 0.000 1.302 2 F N 1.211 121.161 119.950 0.000 0.000 2.422 2 F HA 0.478 4.910 4.527 -0.158 0.000 0.333 2 F C 0.700 176.500 175.800 -0.001 0.000 1.095 2 F CA -0.605 57.395 58.000 -0.000 0.000 1.038 2 F CB 0.536 39.536 39.000 -0.000 0.000 1.156 2 F HN 0.290 nan 8.300 nan 0.000 0.483 3 E N 0.944 121.242 120.200 0.165 0.000 2.390 3 E HA 0.075 4.329 4.350 -0.160 0.000 0.261 3 E C -0.328 176.327 176.600 0.091 0.000 1.076 3 E CA -0.541 55.916 56.400 0.094 0.000 0.905 3 E CB 0.736 30.473 29.700 0.061 0.000 0.984 3 E HN 0.561 nan 8.360 nan 0.000 0.427 4 Q N 1.939 121.775 119.800 0.060 0.000 2.454 4 Q HA 0.060 4.304 4.340 -0.160 0.000 0.247 4 Q C -0.510 175.509 176.000 0.031 0.000 1.028 4 Q CA 0.118 55.947 55.803 0.043 0.000 0.910 4 Q CB 0.659 29.415 28.738 0.030 0.000 1.276 4 Q HN 0.396 nan 8.270 nan 0.000 0.489 5 R N 2.375 122.886 120.500 0.018 0.000 2.631 5 R HA 0.316 4.560 4.340 -0.160 0.000 0.289 5 R C -1.651 174.649 176.300 0.001 0.000 1.303 5 R CA -0.489 55.616 56.100 0.008 0.000 0.989 5 R CB 0.798 31.100 30.300 0.003 0.000 1.208 5 R HN 0.475 nan 8.270 nan 0.000 0.461 6 V N 2.650 122.565 119.914 0.002 0.000 3.003 6 V HA 0.114 4.138 4.120 -0.160 0.000 0.305 6 V C 1.185 177.275 176.094 -0.006 0.000 1.078 6 V CA -0.427 61.873 62.300 -0.001 0.000 1.083 6 V CB 1.165 32.989 31.823 0.002 0.000 1.039 6 V HN 0.841 nan 8.190 nan 0.000 0.481 7 N N 1.568 120.263 118.700 -0.007 0.000 2.258 7 N HA -0.205 4.440 4.740 -0.160 0.000 0.187 7 N C 1.830 177.333 175.510 -0.012 0.000 1.012 7 N CA 1.367 54.410 53.050 -0.012 0.000 0.870 7 N CB -0.362 38.118 38.487 -0.011 0.000 0.977 7 N HN 0.851 nan 8.380 nan 0.000 0.434 8 S N 0.645 116.340 115.700 -0.009 0.000 2.370 8 S HA -0.153 4.221 4.470 -0.160 0.000 0.226 8 S C 1.096 175.690 174.600 -0.011 0.000 1.033 8 S CA 1.313 59.508 58.200 -0.009 0.000 1.011 8 S CB -0.189 63.008 63.200 -0.005 0.000 0.852 8 S HN 0.234 nan 8.310 nan 0.000 0.457 9 D N 0.677 121.072 120.400 -0.009 0.000 2.339 9 D HA 0.230 4.774 4.640 -0.160 0.000 0.217 9 D C 1.664 177.955 176.300 -0.014 0.000 1.050 9 D CA 0.051 54.045 54.000 -0.010 0.000 0.856 9 D CB 0.127 40.924 40.800 -0.005 0.000 0.922 9 D HN 0.282 nan 8.370 nan 0.000 0.518 10 V N 0.314 120.217 119.914 -0.019 0.000 2.427 10 V HA -0.104 3.920 4.120 -0.160 0.000 0.248 10 V C 1.176 177.252 176.094 -0.030 0.000 1.051 10 V CA 1.077 63.362 62.300 -0.025 0.000 1.048 10 V CB -0.050 31.755 31.823 -0.029 0.000 0.666 10 V HN 0.182 nan 8.190 nan 0.000 0.456 11 L N 1.392 122.598 121.223 -0.029 0.000 2.345 11 L HA 0.515 4.759 4.340 -0.160 0.000 0.274 11 L C -0.356 176.497 176.870 -0.027 0.000 0.999 11 L CA -0.080 54.740 54.840 -0.033 0.000 0.849 11 L CB 1.574 43.610 42.059 -0.039 0.000 1.220 11 L HN 0.229 nan 8.230 nan 0.000 0.422 12 T N 0.145 114.684 114.554 -0.025 0.000 2.916 12 T HA 0.546 4.800 4.350 -0.160 0.000 0.298 12 T C -0.747 173.941 174.700 -0.020 0.000 1.031 12 T CA -0.673 61.415 62.100 -0.020 0.000 0.993 12 T CB 2.292 71.151 68.868 -0.015 0.000 1.045 12 T HN 0.164 nan 8.240 nan 0.000 0.454 13 V N 3.224 123.126 119.914 -0.019 0.000 2.743 13 V HA 0.768 4.792 4.120 -0.160 0.000 0.301 13 V C 0.234 176.320 176.094 -0.013 0.000 1.057 13 V CA -0.276 62.014 62.300 -0.017 0.000 1.006 13 V CB 1.758 33.569 31.823 -0.020 0.000 1.024 13 V HN 1.284 nan 8.190 nan 0.000 0.473 14 S N 3.917 119.611 115.700 -0.011 0.000 2.442 14 S HA 0.671 5.045 4.470 -0.160 0.000 0.297 14 S C -0.166 174.430 174.600 -0.007 0.000 1.131 14 S CA -0.007 58.188 58.200 -0.008 0.000 1.092 14 S CB 1.235 64.431 63.200 -0.006 0.000 0.998 14 S HN 1.188 nan 8.310 nan 0.000 0.478 15 T N -0.260 114.291 114.554 -0.005 0.000 2.919 15 T HA 0.761 5.015 4.350 -0.160 0.000 0.282 15 T C -0.513 174.186 174.700 -0.003 0.000 1.020 15 T CA -0.834 61.264 62.100 -0.004 0.000 0.994 15 T CB 1.006 69.872 68.868 -0.003 0.000 1.180 15 T HN 0.585 nan 8.240 nan 0.000 0.566 16 V N 3.085 122.998 119.914 -0.002 0.000 2.540 16 V HA 0.487 4.511 4.120 -0.160 0.000 0.302 16 V C -0.105 175.989 176.094 0.000 0.000 1.035 16 V CA -1.017 61.283 62.300 -0.001 0.000 0.873 16 V CB 1.490 33.312 31.823 -0.001 0.000 0.992 16 V HN 1.113 nan 8.190 nan 0.000 0.428 17 N N 2.800 121.500 118.700 0.001 0.000 2.538 17 N HA 0.240 4.884 4.740 -0.160 0.000 0.292 17 N C 1.064 176.574 175.510 0.001 0.000 1.262 17 N CA -0.191 52.860 53.050 0.001 0.000 0.976 17 N CB 0.762 39.250 38.487 0.001 0.000 1.161 17 N HN 0.345 nan 8.380 nan 0.000 0.598 18 S N -0.851 114.850 115.700 0.002 0.000 2.392 18 S HA -0.193 4.181 4.470 -0.160 0.000 0.232 18 S C 0.375 174.976 174.600 0.002 0.000 1.041 18 S CA 1.358 59.559 58.200 0.002 0.000 1.026 18 S CB -0.363 62.839 63.200 0.002 0.000 0.845 18 S HN 0.645 nan 8.310 nan 0.000 0.465 19 Q N 1.147 120.948 119.800 0.002 0.000 2.193 19 Q HA 0.345 4.589 4.340 -0.160 0.000 0.246 19 Q C -0.646 175.355 176.000 0.001 0.000 0.959 19 Q CA -0.388 55.416 55.803 0.001 0.000 0.904 19 Q CB 0.399 29.137 28.738 0.001 0.000 1.238 19 Q HN 0.006 nan 8.270 nan 0.000 0.469 20 D N 2.286 122.687 120.400 0.001 0.000 2.489 20 D HA 0.035 4.579 4.640 -0.160 0.000 0.237 20 D C -0.780 175.521 176.300 0.001 0.000 1.212 20 D CA 0.398 54.398 54.000 0.001 0.000 1.058 20 D CB 0.154 40.955 40.800 0.001 0.000 1.098 20 D HN 0.262 nan 8.370 nan 0.000 0.509 21 Q N 1.181 120.981 119.800 0.001 0.000 2.309 21 Q HA 0.222 4.466 4.340 -0.160 0.000 0.254 21 Q C -1.169 174.831 176.000 0.000 0.000 0.938 21 Q CA -0.491 55.313 55.803 0.001 0.000 0.789 21 Q CB 1.607 30.345 28.738 0.001 0.000 1.313 21 Q HN 0.040 nan 8.270 nan 0.000 0.438 22 V N 2.385 122.299 119.914 0.000 0.000 2.811 22 V HA 0.640 4.664 4.120 -0.160 0.000 0.302 22 V C 0.195 176.289 176.094 -0.000 0.000 1.063 22 V CA 0.435 62.735 62.300 -0.001 0.000 1.088 22 V CB 1.497 33.320 31.823 -0.001 0.000 0.982 22 V HN 0.842 nan 8.190 nan 0.000 0.485 23 T N 2.918 117.471 114.554 -0.001 0.000 3.393 23 T HA 0.288 4.542 4.350 -0.160 0.000 0.359 23 T C -0.829 173.870 174.700 -0.002 0.000 1.380 23 T CA -0.754 61.346 62.100 -0.001 0.000 1.132 23 T CB 1.486 70.354 68.868 -0.000 0.000 1.284 23 T HN 0.517 nan 8.240 nan 0.000 0.477 24 Q N 2.474 122.273 119.800 -0.002 0.000 2.540 24 Q HA 0.470 4.715 4.340 -0.160 0.000 0.256 24 Q C -0.273 175.724 176.000 -0.004 0.000 1.084 24 Q CA 0.456 56.257 55.803 -0.004 0.000 0.956 24 Q CB 0.482 29.218 28.738 -0.004 0.000 1.303 24 Q HN 0.746 nan 8.270 nan 0.000 0.509 25 K N 1.367 121.763 120.400 -0.006 0.000 2.579 25 K HA 0.271 4.496 4.320 -0.160 0.000 0.257 25 K C -2.858 173.736 176.600 -0.009 0.000 0.950 25 K CA -1.582 54.701 56.287 -0.006 0.000 0.862 25 K CB 1.499 33.996 32.500 -0.005 0.000 1.317 25 K HN 0.295 nan 8.250 nan 0.000 0.436 26 P HA -0.078 nan 4.420 nan 0.000 0.265 26 P C 0.688 177.979 177.300 -0.015 0.000 1.187 26 P CA -0.199 62.894 63.100 -0.012 0.000 0.766 26 P CB 0.604 32.299 31.700 -0.009 0.000 0.820 27 L N 4.731 125.941 121.223 -0.021 0.000 2.079 27 L HA -0.210 4.034 4.340 -0.160 0.000 0.210 27 L C 2.615 179.470 176.870 -0.026 0.000 1.081 27 L CA 1.809 56.633 54.840 -0.027 0.000 0.752 27 L CB -0.810 41.229 42.059 -0.034 0.000 0.896 27 L HN 0.294 nan 8.230 nan 0.000 0.433 28 R N -0.996 119.490 120.500 -0.023 0.000 2.139 28 R HA -0.184 4.061 4.340 -0.160 0.000 0.243 28 R C 1.701 177.993 176.300 -0.015 0.000 1.145 28 R CA 1.634 57.722 56.100 -0.020 0.000 0.976 28 R CB -1.290 29.002 30.300 -0.013 0.000 0.866 28 R HN 0.333 nan 8.270 nan 0.000 0.449 29 D N 0.614 121.008 120.400 -0.011 0.000 2.221 29 D HA -0.088 4.457 4.640 -0.160 0.000 0.204 29 D C 1.691 177.985 176.300 -0.009 0.000 0.982 29 D CA 1.424 55.420 54.000 -0.006 0.000 0.857 29 D CB -0.036 40.762 40.800 -0.003 0.000 0.934 29 D HN 0.283 nan 8.370 nan 0.000 0.475 30 S N -0.220 115.469 115.700 -0.018 0.000 2.362 30 S HA -0.058 4.316 4.470 -0.160 0.000 0.221 30 S C 2.379 176.959 174.600 -0.033 0.000 1.032 30 S CA 0.261 58.447 58.200 -0.024 0.000 0.973 30 S CB -0.162 63.021 63.200 -0.029 0.000 0.849 30 S HN 0.069 nan 8.310 nan 0.000 0.465 31 V N 2.282 122.172 119.914 -0.041 0.000 2.317 31 V HA -0.273 3.751 4.120 -0.160 0.000 0.251 31 V C 2.408 178.478 176.094 -0.040 0.000 1.065 31 V CA 1.860 64.127 62.300 -0.054 0.000 1.049 31 V CB -0.589 31.199 31.823 -0.058 0.000 0.651 31 V HN 0.400 nan 8.190 nan 0.000 0.450 32 K N -0.726 119.665 120.400 -0.015 0.000 2.009 32 K HA -0.229 3.995 4.320 -0.160 0.000 0.210 32 K C 2.384 178.991 176.600 0.011 0.000 1.049 32 K CA 1.775 58.067 56.287 0.009 0.000 0.929 32 K CB -0.174 32.337 32.500 0.018 0.000 0.714 32 K HN 0.479 nan 8.250 nan 0.000 0.440 33 Q N -0.591 119.210 119.800 0.002 0.000 2.119 33 Q HA -0.115 4.129 4.340 -0.160 0.000 0.201 33 Q C 2.065 178.060 176.000 -0.009 0.000 0.972 33 Q CA 1.192 56.998 55.803 0.005 0.000 0.847 33 Q CB -0.065 28.675 28.738 0.002 0.000 0.903 33 Q HN 0.382 nan 8.270 nan 0.000 0.433 34 A N 0.727 123.527 122.820 -0.033 0.000 1.948 34 A HA -0.199 4.026 4.320 -0.160 0.000 0.220 34 A C 1.964 179.501 177.584 -0.078 0.000 1.177 34 A CA 1.325 53.330 52.037 -0.054 0.000 0.636 34 A CB -0.534 18.416 19.000 -0.084 0.000 0.815 34 A HN 0.316 nan 8.150 nan 0.000 0.449 35 L N -1.624 119.534 121.223 -0.107 0.000 2.202 35 L HA -0.034 4.210 4.340 -0.160 0.000 0.205 35 L C 2.427 179.224 176.870 -0.122 0.000 1.083 35 L CA 0.966 55.667 54.840 -0.232 0.000 0.790 35 L CB -0.369 41.572 42.059 -0.196 0.000 0.942 35 L HN 0.247 nan 8.230 nan 0.000 0.452 36 K N 0.424 120.857 120.400 0.056 0.000 2.074 36 K HA -0.259 3.965 4.320 -0.160 0.000 0.209 36 K C 1.811 178.473 176.600 0.103 0.000 1.048 36 K CA 2.151 58.523 56.287 0.142 0.000 0.926 36 K CB -0.298 32.261 32.500 0.097 0.000 0.713 36 K HN 0.323 nan 8.250 nan 0.000 0.444 37 N N -0.427 118.299 118.700 0.042 0.000 2.207 37 N HA -0.158 4.486 4.740 -0.160 0.000 0.182 37 N C 1.855 177.379 175.510 0.023 0.000 1.020 37 N CA 0.476 53.546 53.050 0.033 0.000 0.858 37 N CB -0.048 38.452 38.487 0.021 0.000 0.991 37 N HN 0.196 nan 8.380 nan 0.000 0.427 38 Y N 0.055 120.251 120.300 -0.173 0.000 2.165 38 Y HA -0.234 4.223 4.550 -0.156 0.000 0.286 38 Y C 1.268 177.065 175.900 -0.173 0.000 1.155 38 Y CA 1.631 59.589 58.100 -0.237 0.000 1.164 38 Y CB -0.146 38.059 38.460 -0.426 0.000 0.978 38 Y HN 0.069 nan 8.280 nan 0.000 0.513 39 F N -0.222 119.731 119.950 0.006 0.000 2.128 39 F HA -0.022 4.410 4.527 -0.158 0.000 0.295 39 F C 2.619 178.363 175.800 -0.093 0.000 1.100 39 F CA 0.914 58.865 58.000 -0.081 0.000 1.260 39 F CB -1.478 37.538 39.000 0.026 0.000 1.009 39 F HN 0.115 nan 8.300 nan 0.000 0.476 40 A N -0.490 122.416 122.820 0.143 0.000 1.892 40 A HA -0.286 3.938 4.320 -0.160 0.000 0.218 40 A C 2.099 179.687 177.584 0.007 0.000 1.188 40 A CA 2.088 54.164 52.037 0.065 0.000 0.631 40 A CB -0.958 18.076 19.000 0.057 0.000 0.822 40 A HN 0.397 nan 8.150 nan 0.000 0.447 41 Q N -1.069 118.714 119.800 -0.029 0.000 2.432 41 Q HA 0.247 4.492 4.340 -0.160 0.000 0.205 41 Q C 0.712 176.652 176.000 -0.099 0.000 0.945 41 Q CA 0.142 55.914 55.803 -0.052 0.000 0.924 41 Q CB -0.140 28.573 28.738 -0.042 0.000 1.016 41 Q HN 0.736 nan 8.270 nan 0.000 0.503 42 L N -0.202 120.924 121.223 -0.162 0.000 2.379 42 L HA 0.510 4.754 4.340 -0.160 0.000 0.269 42 L C -1.108 175.720 176.870 -0.070 0.000 1.084 42 L CA -0.580 54.162 54.840 -0.164 0.000 0.802 42 L CB 1.074 42.948 42.059 -0.308 0.000 1.175 42 L HN -0.070 nan 8.230 nan 0.000 0.448 43 N N 2.160 120.831 118.700 -0.048 0.000 2.824 43 N HA 0.424 5.068 4.740 -0.160 0.000 0.224 43 N C -0.056 175.443 175.510 -0.019 0.000 1.418 43 N CA 0.586 53.622 53.050 -0.023 0.000 0.743 43 N CB 1.487 39.963 38.487 -0.018 0.000 1.395 43 N HN 0.957 nan 8.380 nan 0.000 0.548 44 G N 0.650 109.441 108.800 -0.015 0.000 2.391 44 G HA2 -0.239 3.625 3.960 -0.160 0.000 0.204 44 G HA3 -0.239 3.625 3.960 -0.160 0.000 0.204 44 G C -0.257 174.641 174.900 -0.004 0.000 1.012 44 G CA -0.541 44.554 45.100 -0.009 0.000 0.651 44 G HN 0.403 nan 8.290 nan 0.000 0.494 45 Q N 2.209 122.004 119.800 -0.007 0.000 2.304 45 Q HA 0.492 4.736 4.340 -0.160 0.000 0.260 45 Q C 0.171 176.181 176.000 0.016 0.000 0.965 45 Q CA 0.365 56.169 55.803 0.002 0.000 0.898 45 Q CB 0.905 29.640 28.738 -0.004 0.000 1.196 45 Q HN 0.767 nan 8.270 nan 0.000 0.402 46 D N 0.014 120.431 120.400 0.027 0.000 2.357 46 D HA 0.319 4.863 4.640 -0.160 0.000 0.242 46 D C -0.732 175.610 176.300 0.070 0.000 1.153 46 D CA -0.777 53.251 54.000 0.047 0.000 0.918 46 D CB 0.881 41.704 40.800 0.039 0.000 1.181 46 D HN 0.297 nan 8.370 nan 0.000 0.435 47 V N 1.084 121.060 119.914 0.104 0.000 2.876 47 V HA 0.464 4.488 4.120 -0.160 0.000 0.312 47 V C -0.920 175.244 176.094 0.116 0.000 1.085 47 V CA -0.638 61.744 62.300 0.136 0.000 0.945 47 V CB 1.901 33.864 31.823 0.234 0.000 1.017 47 V HN 0.850 nan 8.190 nan 0.000 0.428 48 N N 1.705 120.464 118.700 0.099 0.000 2.143 48 N HA 0.284 4.928 4.740 -0.160 0.000 0.222 48 N C -0.431 175.128 175.510 0.081 0.000 1.264 48 N CA -0.034 53.064 53.050 0.081 0.000 0.897 48 N CB 0.626 39.147 38.487 0.057 0.000 1.092 48 N HN 0.655 nan 8.380 nan 0.000 0.516 49 D N 0.219 120.673 120.400 0.091 0.000 2.891 49 D HA 0.170 4.714 4.640 -0.160 0.000 0.332 49 D C 0.881 177.225 176.300 0.074 0.000 1.369 49 D CA -0.304 53.744 54.000 0.081 0.000 0.827 49 D CB 0.754 41.591 40.800 0.063 0.000 1.141 49 D HN -0.041 nan 8.370 nan 0.000 0.464 50 L N 0.020 121.296 121.223 0.088 0.000 2.109 50 L HA -0.029 4.216 4.340 -0.160 0.000 0.207 50 L C 1.656 178.536 176.870 0.016 0.000 1.086 50 L CA 1.680 56.533 54.840 0.023 0.000 0.760 50 L CB -0.432 41.674 42.059 0.077 0.000 0.910 50 L HN 0.288 nan 8.230 nan 0.000 0.437 51 Y N 0.264 120.553 120.300 -0.018 0.000 2.133 51 Y HA -0.271 4.180 4.550 -0.166 0.000 0.287 51 Y C 2.667 178.554 175.900 -0.021 0.000 1.134 51 Y CA 2.114 60.203 58.100 -0.017 0.000 1.133 51 Y CB -0.041 38.420 38.460 0.001 0.000 0.987 51 Y HN 0.319 nan 8.280 nan 0.000 0.502 52 E N 0.403 120.719 120.200 0.194 0.000 2.110 52 E HA -0.218 4.036 4.350 -0.160 0.000 0.193 52 E C 2.058 178.664 176.600 0.009 0.000 0.988 52 E CA 1.347 57.813 56.400 0.110 0.000 0.804 52 E CB -0.683 29.083 29.700 0.110 0.000 0.745 52 E HN 0.515 nan 8.360 nan 0.000 0.458 53 L N -0.579 120.630 121.223 -0.023 0.000 2.012 53 L HA -0.168 4.077 4.340 -0.160 0.000 0.210 53 L C 2.344 179.136 176.870 -0.131 0.000 1.073 53 L CA 1.467 56.261 54.840 -0.076 0.000 0.748 53 L CB -0.526 41.456 42.059 -0.129 0.000 0.891 53 L HN 0.099 nan 8.230 nan 0.000 0.431 54 V N -0.853 118.946 119.914 -0.192 0.000 2.237 54 V HA -0.296 3.728 4.120 -0.160 0.000 0.245 54 V C 2.421 178.387 176.094 -0.213 0.000 1.046 54 V CA 1.750 63.909 62.300 -0.235 0.000 1.007 54 V CB -0.565 31.082 31.823 -0.293 0.000 0.638 54 V HN 0.456 nan 8.190 nan 0.000 0.445 55 L N 0.635 121.702 121.223 -0.260 0.000 1.991 55 L HA -0.289 3.955 4.340 -0.160 0.000 0.221 55 L C 2.503 179.332 176.870 -0.069 0.000 1.079 55 L CA 2.743 57.471 54.840 -0.186 0.000 0.778 55 L CB -1.079 40.906 42.059 -0.123 0.000 0.893 55 L HN 0.300 nan 8.230 nan 0.000 0.437 56 A N -1.061 121.763 122.820 0.008 0.000 1.869 56 A HA -0.344 3.880 4.320 -0.160 0.000 0.218 56 A C 2.262 179.801 177.584 -0.074 0.000 1.203 56 A CA 2.158 54.239 52.037 0.074 0.000 0.638 56 A CB -1.009 18.072 19.000 0.135 0.000 0.831 56 A HN 0.570 nan 8.150 nan 0.000 0.450 57 E N -0.772 119.376 120.200 -0.086 0.000 2.209 57 E HA -0.116 4.138 4.350 -0.160 0.000 0.196 57 E C 1.773 178.293 176.600 -0.133 0.000 0.993 57 E CA 1.335 57.670 56.400 -0.109 0.000 0.819 57 E CB -0.194 29.440 29.700 -0.110 0.000 0.745 57 E HN 0.319 nan 8.360 nan 0.000 0.477 58 V N 0.149 119.979 119.914 -0.141 0.000 2.331 58 V HA -0.131 3.893 4.120 -0.160 0.000 0.242 58 V C 2.042 178.035 176.094 -0.168 0.000 1.034 58 V CA 1.603 63.819 62.300 -0.140 0.000 1.027 58 V CB -0.370 31.374 31.823 -0.131 0.000 0.667 58 V HN 0.249 nan 8.190 nan 0.000 0.457 59 E N -0.113 119.976 120.200 -0.185 0.000 2.086 59 E HA -0.333 3.921 4.350 -0.160 0.000 0.200 59 E C 2.267 178.635 176.600 -0.387 0.000 1.012 59 E CA 1.901 58.163 56.400 -0.231 0.000 0.812 59 E CB -0.167 29.438 29.700 -0.158 0.000 0.743 59 E HN 0.637 nan 8.360 nan 0.000 0.453 60 Q N -0.230 119.231 119.800 -0.565 0.000 1.985 60 Q HA -0.169 4.075 4.340 -0.160 0.000 0.207 60 Q C -0.596 175.242 176.000 -0.270 0.000 0.996 60 Q CA 2.133 57.608 55.803 -0.547 0.000 0.851 60 Q CB -0.998 27.477 28.738 -0.438 0.000 0.921 60 Q HN 0.327 nan 8.270 nan 0.000 0.418 61 P HA -0.160 nan 4.420 nan 0.000 0.220 61 P C 1.418 178.656 177.300 -0.103 0.000 1.148 61 P CA 0.917 63.945 63.100 -0.120 0.000 0.803 61 P CB -0.010 31.630 31.700 -0.100 0.000 0.782 62 L N 0.277 121.430 121.223 -0.117 0.000 1.955 62 L HA -0.151 4.093 4.340 -0.160 0.000 0.213 62 L C 2.608 179.430 176.870 -0.079 0.000 1.072 62 L CA 1.800 56.584 54.840 -0.094 0.000 0.755 62 L CB -1.712 40.291 42.059 -0.093 0.000 0.888 62 L HN -0.181 nan 8.230 nan 0.000 0.432 63 L N -0.277 120.890 121.223 -0.093 0.000 2.013 63 L HA -0.283 3.962 4.340 -0.160 0.000 0.212 63 L C 2.511 179.357 176.870 -0.039 0.000 1.073 63 L CA 1.774 56.580 54.840 -0.056 0.000 0.753 63 L CB -1.016 41.008 42.059 -0.058 0.000 0.890 63 L HN 0.449 nan 8.230 nan 0.000 0.432 64 D N -0.013 120.351 120.400 -0.060 0.000 2.106 64 D HA -0.261 4.283 4.640 -0.160 0.000 0.191 64 D C 2.150 178.441 176.300 -0.014 0.000 0.997 64 D CA 1.803 55.782 54.000 -0.036 0.000 0.834 64 D CB 0.051 40.819 40.800 -0.052 0.000 0.956 64 D HN 0.109 nan 8.370 nan 0.000 0.448 65 M N -0.435 119.151 119.600 -0.025 0.000 2.254 65 M HA -0.048 4.337 4.480 -0.160 0.000 0.265 65 M C 2.018 178.330 176.300 0.019 0.000 1.066 65 M CA 0.615 55.912 55.300 -0.006 0.000 1.123 65 M CB -0.030 32.552 32.600 -0.030 0.000 1.388 65 M HN -0.099 nan 8.290 nan 0.000 0.425 66 V N -0.293 119.621 119.914 0.001 0.000 2.453 66 V HA -0.241 3.783 4.120 -0.160 0.000 0.247 66 V C 2.350 178.498 176.094 0.090 0.000 1.048 66 V CA 1.219 63.535 62.300 0.026 0.000 1.049 66 V CB -0.622 31.198 31.823 -0.007 0.000 0.672 66 V HN 0.421 nan 8.190 nan 0.000 0.457 67 M N -0.536 119.097 119.600 0.055 0.000 2.229 67 M HA -0.178 4.206 4.480 -0.160 0.000 0.264 67 M C 2.184 178.520 176.300 0.060 0.000 1.063 67 M CA 1.538 56.870 55.300 0.054 0.000 1.114 67 M CB -1.102 31.518 32.600 0.032 0.000 1.387 67 M HN 0.448 nan 8.290 nan 0.000 0.420 68 Q N -0.460 119.379 119.800 0.065 0.000 2.050 68 Q HA -0.229 4.016 4.340 -0.160 0.000 0.202 68 Q C 2.121 178.176 176.000 0.093 0.000 0.980 68 Q CA 1.736 57.577 55.803 0.062 0.000 0.840 68 Q CB -0.243 28.529 28.738 0.056 0.000 0.898 68 Q HN 0.503 nan 8.270 nan 0.000 0.424 69 Y N 0.862 121.155 120.300 -0.012 0.000 2.145 69 Y HA -0.166 4.287 4.550 -0.162 0.000 0.286 69 Y C 2.007 177.902 175.900 -0.008 0.000 1.145 69 Y CA 1.906 60.000 58.100 -0.011 0.000 1.148 69 Y CB -0.201 38.252 38.460 -0.012 0.000 0.981 69 Y HN 0.248 nan 8.280 nan 0.000 0.507 70 T N -1.477 113.166 114.554 0.149 0.000 3.434 70 T HA 0.137 4.391 4.350 -0.160 0.000 0.249 70 T C 0.491 175.188 174.700 -0.006 0.000 1.050 70 T CA -0.086 62.037 62.100 0.040 0.000 0.952 70 T CB -0.819 68.103 68.868 0.090 0.000 1.046 70 T HN 0.334 nan 8.240 nan 0.000 0.590 71 R N 0.708 121.195 120.500 -0.022 0.000 3.118 71 R HA -0.204 4.040 4.340 -0.160 0.000 0.238 71 R C 1.464 177.762 176.300 -0.004 0.000 0.884 71 R CA 0.685 56.773 56.100 -0.020 0.000 0.601 71 R CB -1.879 28.395 30.300 -0.043 0.000 1.009 71 R HN 0.904 nan 8.270 nan 0.000 0.478 72 G N -0.891 107.916 108.800 0.012 0.000 2.199 72 G HA2 -0.367 3.497 3.960 -0.160 0.000 0.254 72 G HA3 -0.367 3.497 3.960 -0.160 0.000 0.254 72 G C -0.051 174.859 174.900 0.016 0.000 0.982 72 G CA 0.036 45.144 45.100 0.014 0.000 0.632 72 G HN 0.511 nan 8.290 nan 0.000 0.529 73 N N 1.341 120.051 118.700 0.017 0.000 2.402 73 N HA 0.239 4.883 4.740 -0.160 0.000 0.259 73 N C 1.588 177.113 175.510 0.025 0.000 1.167 73 N CA 0.355 53.415 53.050 0.017 0.000 0.949 73 N CB 0.395 38.889 38.487 0.012 0.000 1.212 73 N HN 0.628 nan 8.380 nan 0.000 0.493 74 Q N 1.584 121.397 119.800 0.021 0.000 2.050 74 Q HA -0.132 4.113 4.340 -0.160 0.000 0.202 74 Q C 1.241 177.256 176.000 0.024 0.000 0.980 74 Q CA 1.891 57.708 55.803 0.024 0.000 0.840 74 Q CB -0.006 28.744 28.738 0.020 0.000 0.898 74 Q HN 0.624 nan 8.270 nan 0.000 0.424 75 T N 1.042 115.608 114.554 0.020 0.000 2.635 75 T HA -0.180 4.074 4.350 -0.160 0.000 0.267 75 T C 1.763 176.477 174.700 0.023 0.000 1.040 75 T CA 1.431 63.542 62.100 0.018 0.000 1.156 75 T CB -0.205 68.672 68.868 0.014 0.000 0.863 75 T HN 0.285 nan 8.240 nan 0.000 0.430 76 R N 1.051 121.568 120.500 0.029 0.000 2.075 76 R HA 0.117 4.361 4.340 -0.160 0.000 0.232 76 R C 2.900 179.229 176.300 0.048 0.000 1.126 76 R CA 1.139 57.263 56.100 0.040 0.000 0.963 76 R CB -0.571 29.758 30.300 0.048 0.000 0.858 76 R HN 0.383 nan 8.270 nan 0.000 0.435 77 A N 1.746 124.596 122.820 0.051 0.000 1.908 77 A HA -0.145 4.079 4.320 -0.160 0.000 0.218 77 A C 2.426 180.026 177.584 0.027 0.000 1.181 77 A CA 1.819 53.885 52.037 0.047 0.000 0.627 77 A CB -0.642 18.386 19.000 0.046 0.000 0.818 77 A HN 0.391 nan 8.150 nan 0.000 0.445 78 A N -0.589 122.246 122.820 0.025 0.000 1.972 78 A HA 0.021 4.245 4.320 -0.160 0.000 0.219 78 A C 2.139 179.731 177.584 0.014 0.000 1.169 78 A CA 1.431 53.479 52.037 0.018 0.000 0.635 78 A CB -0.498 18.513 19.000 0.019 0.000 0.810 78 A HN 0.488 nan 8.150 nan 0.000 0.446 79 L N -1.459 119.774 121.223 0.017 0.000 2.072 79 L HA -0.121 4.123 4.340 -0.160 0.000 0.205 79 L C 2.832 179.707 176.870 0.008 0.000 1.079 79 L CA 1.116 55.965 54.840 0.013 0.000 0.752 79 L CB -0.476 41.593 42.059 0.017 0.000 0.906 79 L HN 0.378 nan 8.230 nan 0.000 0.436 80 M N -0.867 118.740 119.600 0.011 0.000 2.080 80 M HA -0.267 4.117 4.480 -0.160 0.000 0.260 80 M C 2.311 178.599 176.300 -0.020 0.000 1.068 80 M CA 2.004 57.300 55.300 -0.006 0.000 1.109 80 M CB -0.293 32.302 32.600 -0.010 0.000 1.342 80 M HN 0.270 nan 8.290 nan 0.000 0.405 81 M N -1.191 118.402 119.600 -0.013 0.000 2.419 81 M HA 0.045 4.430 4.480 -0.160 0.000 0.264 81 M C 1.320 177.615 176.300 -0.009 0.000 1.082 81 M CA 1.049 56.340 55.300 -0.016 0.000 1.119 81 M CB 0.026 32.621 32.600 -0.009 0.000 1.398 81 M HN 0.596 nan 8.290 nan 0.000 0.453 82 G N 1.680 110.478 108.800 -0.003 0.000 2.157 82 G HA2 -0.197 3.667 3.960 -0.160 0.000 0.248 82 G HA3 -0.197 3.667 3.960 -0.160 0.000 0.248 82 G C 0.210 175.113 174.900 0.005 0.000 0.979 82 G CA 0.300 45.400 45.100 -0.000 0.000 0.650 82 G HN 0.529 nan 8.290 nan 0.000 0.529 83 I N -1.564 119.010 120.570 0.008 0.000 2.676 83 I HA 0.689 4.763 4.170 -0.160 0.000 0.309 83 I C 0.240 176.365 176.117 0.013 0.000 0.990 83 I CA -1.106 60.201 61.300 0.012 0.000 1.168 83 I CB 1.133 39.144 38.000 0.018 0.000 1.343 83 I HN -0.019 nan 8.210 nan 0.000 0.482 84 N N 2.867 121.574 118.700 0.013 0.000 2.344 84 N HA -0.011 4.633 4.740 -0.160 0.000 0.236 84 N C 1.079 176.598 175.510 0.015 0.000 1.279 84 N CA 0.204 53.261 53.050 0.012 0.000 0.882 84 N CB 0.690 39.183 38.487 0.011 0.000 1.110 84 N HN 0.696 nan 8.380 nan 0.000 0.436 85 R N 1.278 121.787 120.500 0.014 0.000 2.152 85 R HA -0.063 4.181 4.340 -0.160 0.000 0.232 85 R C 1.590 177.899 176.300 0.016 0.000 1.117 85 R CA 1.692 57.801 56.100 0.015 0.000 0.981 85 R CB -0.560 29.748 30.300 0.013 0.000 0.870 85 R HN 0.724 nan 8.270 nan 0.000 0.451 86 G N -0.509 108.298 108.800 0.013 0.000 2.403 86 G HA2 -0.227 3.638 3.960 -0.160 0.000 0.216 86 G HA3 -0.227 3.638 3.960 -0.160 0.000 0.216 86 G C 1.408 176.316 174.900 0.014 0.000 1.154 86 G CA 1.045 46.152 45.100 0.012 0.000 0.784 86 G HN 0.525 nan 8.290 nan 0.000 0.538 87 T N -0.785 113.779 114.554 0.017 0.000 2.985 87 T HA 0.142 4.397 4.350 -0.160 0.000 0.266 87 T C 2.303 177.021 174.700 0.030 0.000 1.076 87 T CA 0.531 62.644 62.100 0.021 0.000 1.135 87 T CB -0.070 68.811 68.868 0.022 0.000 0.890 87 T HN 0.144 nan 8.240 nan 0.000 0.480 88 L N 0.693 121.934 121.223 0.030 0.000 2.017 88 L HA -0.034 4.210 4.340 -0.160 0.000 0.208 88 L C 3.106 180.000 176.870 0.041 0.000 1.073 88 L CA 1.492 56.355 54.840 0.038 0.000 0.745 88 L CB -0.357 41.721 42.059 0.031 0.000 0.894 88 L HN 0.230 nan 8.230 nan 0.000 0.432 89 R N 0.215 120.733 120.500 0.030 0.000 2.094 89 R HA -0.257 3.987 4.340 -0.160 0.000 0.239 89 R C 2.327 178.642 176.300 0.024 0.000 1.137 89 R CA 2.078 58.194 56.100 0.026 0.000 0.943 89 R CB -0.172 30.138 30.300 0.017 0.000 0.850 89 R HN 0.293 nan 8.270 nan 0.000 0.433 90 K N 0.274 120.684 120.400 0.017 0.000 2.063 90 K HA -0.163 4.061 4.320 -0.160 0.000 0.208 90 K C 2.208 178.806 176.600 -0.002 0.000 1.048 90 K CA 1.969 58.258 56.287 0.002 0.000 0.928 90 K CB -0.010 32.489 32.500 -0.002 0.000 0.713 90 K HN 0.207 nan 8.250 nan 0.000 0.442 91 K N 0.658 121.080 120.400 0.036 0.000 2.009 91 K HA -0.143 4.081 4.320 -0.160 0.000 0.210 91 K C 2.126 178.811 176.600 0.142 0.000 1.049 91 K CA 1.374 57.716 56.287 0.092 0.000 0.929 91 K CB -0.245 32.363 32.500 0.180 0.000 0.714 91 K HN 0.104 nan 8.250 nan 0.000 0.440 92 L N 1.206 122.506 121.223 0.129 0.000 2.079 92 L HA -0.217 4.027 4.340 -0.160 0.000 0.210 92 L C 2.642 179.564 176.870 0.087 0.000 1.081 92 L CA 1.265 56.187 54.840 0.138 0.000 0.752 92 L CB -0.417 41.691 42.059 0.082 0.000 0.896 92 L HN 0.227 nan 8.230 nan 0.000 0.433 93 K N 1.021 121.437 120.400 0.028 0.000 1.985 93 K HA -0.271 3.953 4.320 -0.160 0.000 0.210 93 K C 2.224 178.790 176.600 -0.057 0.000 1.047 93 K CA 1.793 58.076 56.287 -0.007 0.000 0.932 93 K CB -0.120 32.370 32.500 -0.017 0.000 0.716 93 K HN 0.028 nan 8.250 nan 0.000 0.439 94 K N -0.487 119.826 120.400 -0.144 0.000 2.127 94 K HA -0.231 3.994 4.320 -0.160 0.000 0.212 94 K C 1.122 177.492 176.600 -0.384 0.000 1.050 94 K CA 2.086 58.170 56.287 -0.339 0.000 0.929 94 K CB -0.197 31.947 32.500 -0.594 0.000 0.715 94 K HN 0.308 nan 8.250 nan 0.000 0.457 95 Y N -0.283 120.016 120.300 -0.001 0.000 2.524 95 Y HA 0.270 4.821 4.550 0.002 0.000 0.266 95 Y C 0.952 176.851 175.900 -0.002 0.000 1.180 95 Y CA 0.040 58.138 58.100 -0.003 0.000 1.244 95 Y CB 0.585 39.042 38.460 -0.006 0.000 1.125 95 Y HN 0.264 nan 8.280 nan 0.000 0.524 96 G N 1.435 110.285 108.800 0.083 0.000 2.395 96 G HA2 -0.330 3.534 3.960 -0.160 0.000 0.300 96 G HA3 -0.330 3.534 3.960 -0.160 0.000 0.300 96 G C 0.037 174.978 174.900 0.068 0.000 0.998 96 G CA 0.089 45.224 45.100 0.057 0.000 1.046 96 G HN 0.356 nan 8.290 nan 0.000 0.513 97 M N 0.701 120.350 119.600 0.082 0.000 2.289 97 M HA 0.404 4.789 4.480 -0.160 0.000 0.354 97 M C 0.269 176.595 176.300 0.044 0.000 1.210 97 M CA -0.042 55.296 55.300 0.064 0.000 1.174 97 M CB 0.454 33.100 32.600 0.075 0.000 1.297 97 M HN 0.407 nan 8.290 nan 0.000 0.423 98 N N 0.000 118.719 118.700 0.032 0.000 1.763 98 N HA 0.000 4.644 4.740 -0.160 0.000 0.220 98 N CA 0.000 53.064 53.050 0.023 0.000 0.885 98 N CB 0.000 38.499 38.487 0.021 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667