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 1mes_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNVIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.318 177.300 0.030 0.000 1.155 1 P CA 0.000 63.124 63.100 0.041 0.000 0.800 1 P CB 0.000 31.726 31.700 0.042 0.000 0.726 2 Q N 0.372 120.192 119.800 0.033 0.000 2.235 2 Q HA 0.261 nan 4.340 nan 0.000 0.250 2 Q C -0.943 175.080 176.000 0.038 0.000 0.909 2 Q CA -0.397 55.426 55.803 0.033 0.000 0.910 2 Q CB 1.046 29.807 28.738 0.038 0.000 1.223 2 Q HN 0.003 8.295 8.270 0.036 0.000 0.432 3 V N 3.059 122.993 119.914 0.034 0.000 2.577 3 V HA 0.318 nan 4.120 nan 0.000 0.303 3 V C -0.693 175.425 176.094 0.039 0.000 1.042 3 V CA -0.461 61.863 62.300 0.040 0.000 0.872 3 V CB 1.390 33.228 31.823 0.026 0.000 0.998 3 V HN 0.146 8.352 8.190 0.027 0.000 0.423 4 T N 3.046 117.644 114.554 0.072 0.000 2.847 4 T HA 0.296 nan 4.350 nan 0.000 0.279 4 T C 0.549 175.249 174.700 -0.000 0.000 0.984 4 T CA -1.424 60.714 62.100 0.063 0.000 0.988 4 T CB 1.327 70.327 68.868 0.220 0.000 1.040 4 T HN 0.098 8.397 8.240 0.098 0.000 0.528 5 L N -0.170 120.944 121.223 -0.181 0.000 3.062 5 L HA 0.302 nan 4.340 nan 0.000 0.255 5 L C -0.016 176.696 176.870 -0.263 0.000 1.274 5 L CA -0.003 54.716 54.840 -0.201 0.000 1.047 5 L CB -0.714 41.201 42.059 -0.240 0.000 1.402 5 L HN 0.505 8.554 8.230 -0.302 0.000 0.550 6 W N -0.856 120.441 121.300 -0.006 0.000 2.584 6 W HA -0.121 nan 4.660 nan 0.000 0.264 6 W C 0.420 176.935 176.519 -0.007 0.000 1.264 6 W CA 0.535 57.876 57.345 -0.006 0.000 1.306 6 W CB 0.354 29.812 29.460 -0.004 0.000 1.110 6 W HN 0.063 8.254 8.180 0.134 0.069 0.606 7 Q N -1.536 118.374 119.800 0.184 0.000 2.496 7 Q HA 0.238 nan 4.340 nan 0.000 0.286 7 Q C -1.123 174.904 176.000 0.046 0.000 1.103 7 Q CA -1.677 54.188 55.803 0.104 0.000 0.813 7 Q CB 2.275 31.073 28.738 0.100 0.000 1.444 7 Q HN -0.622 7.710 8.270 0.155 0.031 0.443 8 R N 1.743 122.260 120.500 0.028 0.000 2.538 8 R HA 0.035 nan 4.340 nan 0.000 0.282 8 R C -1.239 175.067 176.300 0.010 0.000 1.009 8 R CA -0.960 55.145 56.100 0.008 0.000 1.063 8 R CB -0.464 29.839 30.300 0.005 0.000 0.945 8 R HN 0.218 8.509 8.270 0.034 0.000 0.414 9 P HA 0.108 nan 4.420 nan 0.000 0.252 9 P C -1.891 175.410 177.300 0.001 0.000 1.727 9 P CA -0.375 62.726 63.100 0.002 0.000 1.134 9 P CB -0.647 31.047 31.700 -0.009 0.000 1.876 10 L N 3.549 124.776 121.223 0.006 0.000 2.334 10 L HA 0.607 nan 4.340 nan 0.000 0.277 10 L C -0.387 176.487 176.870 0.007 0.000 1.075 10 L CA -0.595 54.248 54.840 0.004 0.000 0.804 10 L CB 1.032 43.095 42.059 0.006 0.000 1.174 10 L HN -0.445 7.770 8.230 0.012 0.022 0.438 11 V N -2.241 117.676 119.914 0.005 0.000 3.074 11 V HA 0.611 nan 4.120 nan 0.000 0.314 11 V C -1.347 174.753 176.094 0.010 0.000 1.117 11 V CA -2.990 59.316 62.300 0.010 0.000 1.014 11 V CB 4.075 35.903 31.823 0.008 0.000 1.057 11 V HN 0.861 8.940 8.190 0.001 0.112 0.438 12 T N -0.663 113.900 114.554 0.016 0.000 2.856 12 T HA 0.669 nan 4.350 nan 0.000 0.292 12 T C -0.385 174.324 174.700 0.015 0.000 0.980 12 T CA -1.428 60.679 62.100 0.012 0.000 1.091 12 T CB -0.046 68.830 68.868 0.013 0.000 0.936 12 T HN 0.183 8.436 8.240 0.022 0.000 0.503 13 I N -3.537 117.037 120.570 0.007 0.000 2.740 13 I HA 1.016 nan 4.170 nan 0.000 0.303 13 I C -2.246 173.872 176.117 0.001 0.000 1.044 13 I CA -2.385 58.920 61.300 0.007 0.000 1.064 13 I CB 3.062 41.062 38.000 -0.000 0.000 1.249 13 I HN 0.953 9.053 8.210 0.001 0.111 0.433 14 K N 2.793 123.195 120.400 0.003 0.000 2.323 14 K HA 0.792 nan 4.320 nan 0.000 0.259 14 K C -2.399 174.195 176.600 -0.010 0.000 0.947 14 K CA -1.333 54.951 56.287 -0.005 0.000 0.819 14 K CB 3.474 35.973 32.500 -0.001 0.000 1.109 14 K HN 0.789 8.926 8.250 0.010 0.120 0.429 15 I N 6.023 126.579 120.570 -0.022 0.000 2.610 15 I HA 0.289 nan 4.170 nan 0.000 0.289 15 I C -0.818 175.272 176.117 -0.046 0.000 1.163 15 I CA -1.393 59.887 61.300 -0.034 0.000 1.044 15 I CB 2.774 40.748 38.000 -0.043 0.000 1.251 15 I HN 0.803 8.998 8.210 -0.024 0.000 0.424 16 G N 9.610 118.383 108.800 -0.046 0.000 2.283 16 G HA2 -0.416 nan 3.960 nan 0.000 0.280 16 G HA3 -0.416 nan 3.960 nan 0.000 0.280 16 G C 0.092 174.972 174.900 -0.033 0.000 1.029 16 G CA 1.123 46.194 45.100 -0.049 0.000 0.840 16 G HN 0.925 9.191 8.290 -0.039 0.000 0.505 17 G N -3.155 105.631 108.800 -0.023 0.000 2.184 17 G HA2 -0.511 nan 3.960 nan 0.000 0.264 17 G HA3 -0.511 nan 3.960 nan 0.000 0.264 17 G C -0.332 174.557 174.900 -0.018 0.000 0.975 17 G CA 0.048 45.138 45.100 -0.017 0.000 0.642 17 G HN 0.286 8.534 8.290 -0.021 0.028 0.536 18 Q N -0.531 119.254 119.800 -0.025 0.000 2.301 18 Q HA 0.265 nan 4.340 nan 0.000 0.267 18 Q C -1.167 174.821 176.000 -0.020 0.000 1.035 18 Q CA -1.543 54.246 55.803 -0.023 0.000 0.856 18 Q CB 2.764 31.484 28.738 -0.031 0.000 1.337 18 Q HN -0.077 7.995 8.270 -0.031 0.180 0.450 19 L N 1.593 122.807 121.223 -0.016 0.000 2.295 19 L HA 0.557 nan 4.340 nan 0.000 0.285 19 L C -0.329 176.533 176.870 -0.013 0.000 1.035 19 L CA -0.344 54.489 54.840 -0.012 0.000 0.806 19 L CB 0.780 42.834 42.059 -0.007 0.000 1.214 19 L HN 0.260 8.481 8.230 -0.015 0.000 0.426 20 K N 2.274 122.666 120.400 -0.013 0.000 2.466 20 K HA 0.407 nan 4.320 nan 0.000 0.260 20 K C -2.141 174.454 176.600 -0.009 0.000 1.011 20 K CA -1.856 54.422 56.287 -0.014 0.000 0.871 20 K CB 4.488 36.976 32.500 -0.021 0.000 1.404 20 K HN 0.582 8.825 8.250 -0.010 0.000 0.450 21 E N -0.882 119.313 120.200 -0.009 0.000 2.207 21 E HA 0.775 nan 4.350 nan 0.000 0.270 21 E C -1.473 175.123 176.600 -0.008 0.000 0.927 21 E CA -1.104 55.293 56.400 -0.005 0.000 0.799 21 E CB 3.093 32.792 29.700 -0.003 0.000 1.172 21 E HN 0.258 8.611 8.360 -0.011 0.000 0.404 22 A N 0.655 123.472 122.820 -0.006 0.000 2.556 22 A HA 0.735 nan 4.320 nan 0.000 0.294 22 A C -2.682 174.898 177.584 -0.008 0.000 1.091 22 A CA -1.453 50.579 52.037 -0.009 0.000 0.704 22 A CB 3.837 22.831 19.000 -0.010 0.000 1.300 22 A HN 1.007 9.048 8.150 -0.003 0.108 0.406 23 L N 0.079 121.297 121.223 -0.010 0.000 2.289 23 L HA 0.710 nan 4.340 nan 0.000 0.285 23 L C -1.521 175.341 176.870 -0.013 0.000 1.049 23 L CA -1.669 53.165 54.840 -0.011 0.000 0.804 23 L CB 2.469 44.521 42.059 -0.012 0.000 1.195 23 L HN 0.301 8.524 8.230 -0.011 0.000 0.428 24 L N 6.372 127.586 121.223 -0.015 0.000 2.369 24 L HA 0.152 nan 4.340 nan 0.000 0.279 24 L C -0.941 175.917 176.870 -0.020 0.000 1.108 24 L CA 0.305 55.133 54.840 -0.019 0.000 0.852 24 L CB -0.417 41.629 42.059 -0.021 0.000 1.169 24 L HN 0.493 8.715 8.230 -0.013 0.000 0.452 25 D N 4.750 125.139 120.400 -0.018 0.000 2.440 25 D HA 0.288 nan 4.640 nan 0.000 0.252 25 D C 0.613 176.904 176.300 -0.017 0.000 1.180 25 D CA -0.987 53.002 54.000 -0.018 0.000 0.894 25 D CB 2.100 42.891 40.800 -0.015 0.000 1.111 25 D HN 0.453 8.813 8.370 -0.017 0.000 0.544 26 T N 0.842 115.384 114.554 -0.020 0.000 3.007 26 T HA -0.044 nan 4.350 nan 0.000 0.270 26 T C 0.959 175.651 174.700 -0.013 0.000 1.107 26 T CA 1.767 63.858 62.100 -0.015 0.000 1.118 26 T CB -0.339 68.520 68.868 -0.016 0.000 0.889 26 T HN 0.502 8.727 8.240 -0.025 0.000 0.506 27 G N 1.134 109.924 108.800 -0.017 0.000 2.744 27 G HA2 -0.067 nan 3.960 nan 0.000 0.211 27 G HA3 -0.067 nan 3.960 nan 0.000 0.211 27 G C -1.374 173.522 174.900 -0.007 0.000 1.143 27 G CA -0.120 44.972 45.100 -0.013 0.000 0.788 27 G HN -0.308 8.129 8.290 -0.020 -0.159 0.534 28 A N 0.021 122.837 122.820 -0.005 0.000 2.292 28 A HA 0.305 nan 4.320 nan 0.000 0.319 28 A C -0.588 176.998 177.584 0.002 0.000 1.206 28 A CA -1.315 50.722 52.037 -0.000 0.000 0.835 28 A CB 1.397 20.396 19.000 -0.001 0.000 1.164 28 A HN -0.633 7.443 8.150 -0.008 0.069 0.505 29 D N 3.447 123.851 120.400 0.006 0.000 2.149 29 D HA -0.216 nan 4.640 nan 0.000 0.201 29 D C -0.159 176.147 176.300 0.010 0.000 0.972 29 D CA 2.759 56.764 54.000 0.008 0.000 0.835 29 D CB 0.283 41.090 40.800 0.010 0.000 0.966 29 D HN 0.595 8.970 8.370 0.008 0.000 0.476 30 D N -4.116 116.292 120.400 0.013 0.000 2.450 30 D HA 0.299 nan 4.640 nan 0.000 0.238 30 D C -0.739 175.569 176.300 0.013 0.000 1.020 30 D CA -1.036 52.974 54.000 0.017 0.000 1.010 30 D CB 3.132 43.947 40.800 0.024 0.000 1.342 30 D HN -0.520 7.833 8.370 0.012 0.024 0.530 31 T N 1.813 116.376 114.554 0.016 0.000 2.845 31 T HA 0.266 nan 4.350 nan 0.000 0.288 31 T C -1.066 173.641 174.700 0.013 0.000 0.980 31 T CA 0.234 62.340 62.100 0.010 0.000 1.071 31 T CB 1.002 69.876 68.868 0.009 0.000 0.941 31 T HN 0.418 8.738 8.240 0.021 -0.068 0.487 32 V N 6.279 126.195 119.914 0.004 0.000 2.569 32 V HA 0.797 nan 4.120 nan 0.000 0.301 32 V C -1.799 174.288 176.094 -0.011 0.000 1.044 32 V CA -0.291 62.010 62.300 0.001 0.000 0.874 32 V CB 1.866 33.691 31.823 0.004 0.000 1.002 32 V HN 0.826 9.016 8.190 -0.001 0.000 0.424 33 L N 4.852 126.063 121.223 -0.021 0.000 2.333 33 L HA 0.725 nan 4.340 nan 0.000 0.269 33 L C -0.466 176.380 176.870 -0.041 0.000 1.010 33 L CA -1.805 53.014 54.840 -0.035 0.000 0.818 33 L CB 2.681 44.710 42.059 -0.050 0.000 1.306 33 L HN 1.076 9.188 8.230 -0.017 0.108 0.430 34 E N 1.958 122.133 120.200 -0.041 0.000 2.425 34 E HA -0.199 nan 4.350 nan 0.000 0.258 34 E C -0.822 175.743 176.600 -0.058 0.000 1.151 34 E CA 0.532 56.906 56.400 -0.044 0.000 0.958 34 E CB 0.409 30.087 29.700 -0.038 0.000 0.968 34 E HN 0.515 9.276 8.360 -0.038 -0.423 0.451 35 E N 0.572 120.737 120.200 -0.058 0.000 2.465 35 E HA -0.179 nan 4.350 nan 0.000 0.260 35 E C -1.174 175.383 176.600 -0.073 0.000 0.980 35 E CA 1.116 57.473 56.400 -0.072 0.000 0.927 35 E CB -0.145 29.517 29.700 -0.064 0.000 0.934 35 E HN 0.245 8.575 8.360 -0.050 0.000 0.459 36 M N -1.002 118.541 119.600 -0.095 0.000 2.813 36 M HA 0.292 nan 4.480 nan 0.000 0.270 36 M C -1.348 174.887 176.300 -0.108 0.000 1.267 36 M CA -1.586 53.658 55.300 -0.092 0.000 0.822 36 M CB 3.459 35.999 32.600 -0.100 0.000 1.671 36 M HN -0.462 7.759 8.290 -0.116 0.000 0.468 37 S N 1.481 117.129 115.700 -0.087 0.000 2.439 37 S HA 0.088 nan 4.470 nan 0.000 0.282 37 S C -0.939 173.593 174.600 -0.113 0.000 1.170 37 S CA -0.177 57.982 58.200 -0.069 0.000 1.054 37 S CB 0.332 63.510 63.200 -0.037 0.000 0.956 37 S HN 0.200 8.465 8.310 -0.076 0.000 0.490 38 L N 8.418 129.560 121.223 -0.135 0.000 2.464 38 L HA 0.527 nan 4.340 nan 0.000 0.266 38 L C -2.422 174.431 176.870 -0.029 0.000 0.965 38 L CA -2.492 52.210 54.840 -0.230 0.000 0.833 38 L CB 2.412 44.057 42.059 -0.689 0.000 1.296 38 L HN 0.009 8.197 8.230 -0.069 0.000 0.405 39 P HA 0.123 nan 4.420 nan 0.000 0.284 39 P C -1.938 175.537 177.300 0.292 0.000 1.253 39 P CA -0.769 62.427 63.100 0.159 0.000 0.800 39 P CB 1.409 33.161 31.700 0.087 0.000 0.961 40 G N 2.309 111.341 108.800 0.388 0.000 2.472 40 G HA2 0.019 nan 3.960 nan 0.000 0.212 40 G HA3 0.019 nan 3.960 nan 0.000 0.212 40 G C -1.385 173.700 174.900 0.309 0.000 1.484 40 G CA 0.544 45.825 45.100 0.302 0.000 0.542 40 G HN 0.416 8.965 8.290 0.432 0.000 1.118 41 R N -0.390 120.224 120.500 0.190 0.000 2.778 41 R HA 0.338 nan 4.340 nan 0.000 0.277 41 R C -1.450 174.798 176.300 -0.087 0.000 0.977 41 R CA -1.340 54.761 56.100 0.003 0.000 0.950 41 R CB 1.390 31.645 30.300 -0.075 0.000 1.165 41 R HN -0.426 7.962 8.270 0.197 0.000 0.474 42 W N -4.328 116.757 121.300 -0.358 0.000 3.005 42 W HA 0.324 nan 4.660 nan 0.000 0.343 42 W C -2.386 173.962 176.519 -0.286 0.000 1.243 42 W CA -1.179 55.836 57.345 -0.550 0.000 1.186 42 W CB 1.324 30.140 29.460 -1.074 0.000 1.453 42 W HN -0.120 7.676 8.180 -0.641 0.000 0.575 43 K N -0.665 119.861 120.400 0.209 0.000 2.378 43 K HA 0.501 nan 4.320 nan 0.000 0.252 43 K C -2.326 174.503 176.600 0.383 0.000 0.931 43 K CA -3.135 53.238 56.287 0.143 0.000 0.794 43 K CB 2.424 34.945 32.500 0.036 0.000 1.181 43 K HN 0.431 8.674 8.250 0.180 0.115 0.425 44 P HA 0.311 nan 4.420 nan 0.000 0.275 44 P C -1.464 175.941 177.300 0.174 0.000 1.227 44 P CA -0.277 63.041 63.100 0.363 0.000 0.781 44 P CB 0.483 32.373 31.700 0.317 0.000 0.906 45 K N 1.270 121.751 120.400 0.134 0.000 2.495 45 K HA 0.412 nan 4.320 nan 0.000 0.268 45 K C -1.648 175.006 176.600 0.091 0.000 1.008 45 K CA -1.835 54.506 56.287 0.089 0.000 0.882 45 K CB 4.495 37.039 32.500 0.074 0.000 1.443 45 K HN 0.776 9.006 8.250 0.133 0.100 0.447 46 M N 1.493 121.138 119.600 0.075 0.000 2.436 46 M HA 0.759 nan 4.480 nan 0.000 0.331 46 M C -0.655 175.700 176.300 0.091 0.000 1.135 46 M CA -1.456 53.909 55.300 0.108 0.000 0.987 46 M CB 1.451 34.080 32.600 0.047 0.000 1.687 46 M HN -0.037 8.284 8.290 0.052 0.000 0.445 47 I N -2.841 117.802 120.570 0.121 0.000 2.785 47 I HA 0.704 nan 4.170 nan 0.000 0.302 47 I C -1.308 174.888 176.117 0.131 0.000 1.069 47 I CA -2.040 59.315 61.300 0.092 0.000 1.045 47 I CB 3.780 41.818 38.000 0.064 0.000 1.236 47 I HN 0.910 9.110 8.210 0.163 0.108 0.429 48 G N 0.971 109.830 108.800 0.098 0.000 2.388 48 G HA2 0.737 nan 3.960 nan 0.000 0.330 48 G HA3 0.737 nan 3.960 nan 0.000 0.330 48 G C -1.048 173.894 174.900 0.071 0.000 1.142 48 G CA -0.881 44.289 45.100 0.117 0.000 0.908 48 G HN 0.021 8.350 8.290 0.065 0.000 0.473 49 G N 0.974 109.813 108.800 0.066 0.000 3.135 49 G HA2 0.526 nan 3.960 nan 0.000 0.278 49 G HA3 0.526 nan 3.960 nan 0.000 0.278 49 G C -0.616 174.302 174.900 0.030 0.000 1.302 49 G CA -1.448 43.673 45.100 0.036 0.000 0.880 49 G HN 0.331 8.559 8.290 0.083 0.112 0.574 50 I N 0.484 121.063 120.570 0.015 0.000 2.618 50 I HA -0.247 nan 4.170 nan 0.000 0.284 50 I C 0.628 176.749 176.117 0.006 0.000 1.146 50 I CA 2.297 63.603 61.300 0.010 0.000 1.425 50 I CB -0.155 37.845 38.000 0.001 0.000 1.383 50 I HN 0.354 8.570 8.210 0.010 0.000 0.562 51 G N 6.520 115.324 108.800 0.007 0.000 2.349 51 G HA2 -0.231 nan 3.960 nan 0.000 0.213 51 G HA3 -0.231 nan 3.960 nan 0.000 0.213 51 G C -0.935 173.962 174.900 -0.005 0.000 1.044 51 G CA -0.710 44.387 45.100 -0.006 0.000 0.633 51 G HN 0.606 8.905 8.290 0.013 0.000 0.506 52 G N -0.419 108.395 108.800 0.023 0.000 2.320 52 G HA2 -0.051 nan 3.960 nan 0.000 0.274 52 G HA3 -0.051 nan 3.960 nan 0.000 0.274 52 G C -2.842 172.122 174.900 0.107 0.000 1.324 52 G CA -0.447 44.689 45.100 0.059 0.000 0.957 52 G HN -0.566 7.570 8.290 0.032 0.173 0.481 53 F N -0.862 119.088 119.950 0.000 0.000 2.483 53 F HA 1.001 nan 4.527 nan 0.000 0.329 53 F C -0.892 174.909 175.800 0.001 0.000 1.064 53 F CA -3.246 54.755 58.000 0.001 0.000 0.986 53 F CB 2.010 41.013 39.000 0.004 0.000 1.218 53 F HN -0.228 7.948 8.300 -0.207 0.000 0.484 54 I N -5.629 115.038 120.570 0.161 0.000 3.002 54 I HA 0.572 nan 4.170 nan 0.000 0.310 54 I C -2.077 174.141 176.117 0.168 0.000 1.087 54 I CA -1.890 59.439 61.300 0.049 0.000 1.017 54 I CB 4.208 42.205 38.000 -0.007 0.000 1.226 54 I HN 1.086 9.323 8.210 0.233 0.112 0.443 55 K N 1.410 121.874 120.400 0.107 0.000 2.185 55 K HA 0.695 nan 4.320 nan 0.000 0.269 55 K C -1.309 175.317 176.600 0.044 0.000 0.987 55 K CA -0.907 55.449 56.287 0.115 0.000 0.865 55 K CB 1.473 34.047 32.500 0.124 0.000 1.090 55 K HN 0.046 8.318 8.250 0.037 0.000 0.450 56 V N 0.964 120.902 119.914 0.039 0.000 3.141 56 V HA 0.787 nan 4.120 nan 0.000 0.312 56 V C -1.734 174.331 176.094 -0.048 0.000 1.157 56 V CA -3.078 59.213 62.300 -0.015 0.000 1.041 56 V CB 3.664 35.495 31.823 0.012 0.000 1.071 56 V HN 1.049 9.166 8.190 0.071 0.115 0.441 57 R N -1.407 119.002 120.500 -0.151 0.000 2.460 57 R HA 0.588 nan 4.340 nan 0.000 0.303 57 R C -1.807 174.491 176.300 -0.003 0.000 0.968 57 R CA -1.770 54.184 56.100 -0.243 0.000 0.889 57 R CB 2.060 31.856 30.300 -0.839 0.000 1.123 57 R HN 0.864 8.946 8.270 -0.129 0.111 0.455 58 Q N 3.822 123.670 119.800 0.081 0.000 2.314 58 Q HA 0.523 nan 4.340 nan 0.000 0.259 58 Q C -1.325 174.693 176.000 0.031 0.000 0.951 58 Q CA -0.935 54.931 55.803 0.105 0.000 0.909 58 Q CB 2.668 31.465 28.738 0.098 0.000 1.236 58 Q HN 0.904 9.161 8.270 0.194 0.129 0.444 59 Y N 7.842 128.204 120.300 0.103 0.000 2.341 59 Y HA 0.224 nan 4.550 nan 0.000 0.338 59 Y C -1.741 174.202 175.900 0.073 0.000 0.965 59 Y CA -0.802 57.364 58.100 0.109 0.000 1.108 59 Y CB 2.284 40.788 38.460 0.073 0.000 1.180 59 Y HN 0.839 9.341 8.280 0.371 0.000 0.458 60 D N 2.346 122.861 120.400 0.191 0.000 2.326 60 D HA 0.160 nan 4.640 nan 0.000 0.251 60 D C -0.424 175.950 176.300 0.122 0.000 1.023 60 D CA -0.996 53.080 54.000 0.127 0.000 0.966 60 D CB 1.399 42.246 40.800 0.079 0.000 1.156 60 D HN 0.055 8.528 8.370 0.173 0.000 0.494 61 Q N -3.197 116.655 119.800 0.086 0.000 2.453 61 Q HA -0.360 nan 4.340 nan 0.000 0.294 61 Q C -0.563 175.481 176.000 0.074 0.000 1.295 61 Q CA 0.922 56.767 55.803 0.070 0.000 0.853 61 Q CB -1.556 27.219 28.738 0.061 0.000 1.193 61 Q HN 0.472 8.787 8.270 0.075 0.000 0.461 62 I N -0.769 119.846 120.570 0.075 0.000 2.396 62 I HA 0.014 nan 4.170 nan 0.000 0.292 62 I C -0.549 175.586 176.117 0.029 0.000 0.999 62 I CA -2.129 59.201 61.300 0.050 0.000 1.310 62 I CB 0.389 38.410 38.000 0.035 0.000 1.404 62 I HN 0.156 8.413 8.210 0.078 0.000 0.496 63 L N 7.447 128.682 121.223 0.019 0.000 2.305 63 L HA 0.517 nan 4.340 nan 0.000 0.281 63 L C -1.825 175.049 176.870 0.007 0.000 1.085 63 L CA -0.021 54.828 54.840 0.016 0.000 0.813 63 L CB 0.817 42.884 42.059 0.015 0.000 1.157 63 L HN 0.229 8.468 8.230 0.016 0.000 0.436 64 I N 5.426 126.004 120.570 0.012 0.000 2.582 64 I HA 0.420 nan 4.170 nan 0.000 0.292 64 I C -1.908 174.223 176.117 0.023 0.000 1.066 64 I CA -0.986 60.319 61.300 0.009 0.000 1.053 64 I CB 3.463 41.467 38.000 0.007 0.000 1.241 64 I HN 0.763 8.985 8.210 0.020 0.000 0.421 65 E N 5.440 125.653 120.200 0.022 0.000 2.129 65 E HA 0.591 nan 4.350 nan 0.000 0.268 65 E C -1.190 175.439 176.600 0.049 0.000 0.900 65 E CA -1.132 55.292 56.400 0.040 0.000 0.755 65 E CB 1.932 31.648 29.700 0.027 0.000 1.117 65 E HN 0.694 8.953 8.360 0.012 0.108 0.410 66 I N 4.494 125.112 120.570 0.080 0.000 2.355 66 I HA 0.381 nan 4.170 nan 0.000 0.288 66 I C 0.003 176.207 176.117 0.146 0.000 0.999 66 I CA -0.785 60.556 61.300 0.069 0.000 1.163 66 I CB 0.624 38.640 38.000 0.026 0.000 1.316 66 I HN 0.599 8.876 8.210 0.111 0.000 0.454 67 C N 8.804 128.173 119.300 0.115 0.000 0.168 67 C HA -0.349 nan 4.460 nan 0.000 0.017 67 C C 0.762 175.835 174.990 0.138 0.000 0.171 67 C CA 2.754 61.865 59.018 0.156 0.000 0.499 67 C CB -1.322 26.565 27.740 0.245 0.000 3.212 67 C HN 0.870 9.141 8.230 0.068 0.000 1.118 68 G N 1.383 110.237 108.800 0.090 0.000 3.141 68 G HA2 0.072 nan 3.960 nan 0.000 0.218 68 G HA3 0.072 nan 3.960 nan 0.000 0.218 68 G C -1.053 173.783 174.900 -0.105 0.000 1.170 68 G CA -0.190 44.866 45.100 -0.073 0.000 0.769 68 G HN 0.275 8.647 8.290 0.137 0.000 0.546 69 H N 1.572 120.644 119.070 0.003 0.000 2.489 69 H HA 0.128 nan 4.556 nan 0.000 0.322 69 H C -0.663 174.667 175.328 0.003 0.000 1.091 69 H CA -0.656 55.395 56.048 0.004 0.000 1.291 69 H CB 1.375 31.139 29.762 0.005 0.000 1.436 69 H HN -0.121 8.185 8.280 0.359 0.190 0.480 70 K N 3.860 124.321 120.400 0.103 0.000 2.144 70 K HA 0.511 nan 4.320 nan 0.000 0.270 70 K C -1.409 175.232 176.600 0.069 0.000 1.005 70 K CA -0.385 55.942 56.287 0.067 0.000 0.932 70 K CB 1.311 33.832 32.500 0.035 0.000 1.021 70 K HN 0.455 8.750 8.250 0.075 0.000 0.462 71 A N 2.830 125.680 122.820 0.050 0.000 2.556 71 A HA 0.415 nan 4.320 nan 0.000 0.294 71 A C -2.646 174.957 177.584 0.031 0.000 1.091 71 A CA -1.384 50.676 52.037 0.039 0.000 0.704 71 A CB 3.655 22.674 19.000 0.033 0.000 1.300 71 A HN 0.943 9.119 8.150 0.043 0.000 0.406 72 I N -1.092 119.496 120.570 0.029 0.000 2.498 72 I HA 0.657 nan 4.170 nan 0.000 0.290 72 I C -0.131 176.006 176.117 0.032 0.000 1.032 72 I CA -1.816 59.503 61.300 0.030 0.000 1.073 72 I CB 1.690 39.708 38.000 0.030 0.000 1.251 72 I HN 0.019 8.246 8.210 0.028 0.000 0.426 73 G N 5.534 114.356 108.800 0.037 0.000 2.489 73 G HA2 0.147 nan 3.960 nan 0.000 0.305 73 G HA3 0.147 nan 3.960 nan 0.000 0.305 73 G C -2.499 172.434 174.900 0.055 0.000 1.311 73 G CA -0.200 44.924 45.100 0.040 0.000 0.813 73 G HN 0.222 8.536 8.290 0.040 0.000 0.480 74 T N 1.908 116.496 114.554 0.056 0.000 2.869 74 T HA 0.569 nan 4.350 nan 0.000 0.295 74 T C -0.437 174.308 174.700 0.074 0.000 0.987 74 T CA 1.103 63.249 62.100 0.077 0.000 1.109 74 T CB 0.303 69.210 68.868 0.066 0.000 0.932 74 T HN 0.171 8.439 8.240 0.046 0.000 0.518 75 V N 1.433 121.410 119.914 0.105 0.000 2.769 75 V HA 1.015 nan 4.120 nan 0.000 0.312 75 V C -1.960 174.207 176.094 0.122 0.000 1.061 75 V CA -2.671 59.676 62.300 0.079 0.000 0.931 75 V CB 3.159 34.999 31.823 0.029 0.000 1.010 75 V HN 0.796 9.080 8.190 0.158 0.000 0.433 76 L N 4.463 125.732 121.223 0.077 0.000 2.307 76 L HA 0.754 nan 4.340 nan 0.000 0.284 76 L C -1.120 175.776 176.870 0.042 0.000 1.023 76 L CA -1.118 53.769 54.840 0.078 0.000 0.810 76 L CB 1.252 43.340 42.059 0.049 0.000 1.231 76 L HN 0.397 8.656 8.230 0.048 0.000 0.423 77 V N 2.288 122.226 119.914 0.041 0.000 2.628 77 V HA 0.809 nan 4.120 nan 0.000 0.306 77 V C -1.041 175.018 176.094 -0.057 0.000 1.045 77 V CA -1.818 60.467 62.300 -0.025 0.000 0.905 77 V CB 2.317 34.110 31.823 -0.050 0.000 0.997 77 V HN 0.785 8.913 8.190 0.075 0.107 0.436 78 G N 2.592 111.357 108.800 -0.059 0.000 2.321 78 G HA2 0.333 nan 3.960 nan 0.000 0.296 78 G HA3 0.333 nan 3.960 nan 0.000 0.296 78 G C -3.401 171.471 174.900 -0.047 0.000 1.287 78 G CA 0.957 46.022 45.100 -0.059 0.000 0.846 78 G HN 0.744 9.002 8.290 -0.053 0.000 0.508 79 P HA 0.085 nan 4.420 nan 0.000 0.237 79 P C -1.394 175.886 177.300 -0.035 0.000 1.723 79 P CA -0.707 62.369 63.100 -0.040 0.000 0.882 79 P CB -1.613 30.061 31.700 -0.044 0.000 1.810 80 T N 2.787 117.324 114.554 -0.030 0.000 2.913 80 T HA 0.273 nan 4.350 nan 0.000 0.297 80 T C -0.457 174.227 174.700 -0.026 0.000 1.029 80 T CA -2.956 59.129 62.100 -0.025 0.000 1.104 80 T CB 0.811 69.668 68.868 -0.019 0.000 0.964 80 T HN -0.225 7.922 8.240 -0.032 0.074 0.532 81 P HA 0.045 nan 4.420 nan 0.000 0.233 81 P C -1.580 175.709 177.300 -0.019 0.000 1.167 81 P CA 0.633 63.720 63.100 -0.022 0.000 0.770 81 P CB 0.304 31.991 31.700 -0.021 0.000 0.837 82 V N -0.245 119.658 119.914 -0.018 0.000 2.851 82 V HA 0.134 nan 4.120 nan 0.000 0.307 82 V C -2.295 173.789 176.094 -0.017 0.000 1.129 82 V CA -1.176 61.114 62.300 -0.016 0.000 0.932 82 V CB 3.653 35.468 31.823 -0.014 0.000 1.024 82 V HN -0.431 7.702 8.190 -0.018 0.046 0.426 83 N N 6.834 125.523 118.700 -0.017 0.000 2.442 83 N HA 0.265 nan 4.740 nan 0.000 0.265 83 N C -1.432 174.069 175.510 -0.014 0.000 1.138 83 N CA 0.280 53.319 53.050 -0.018 0.000 0.956 83 N CB 0.486 38.962 38.487 -0.019 0.000 1.067 83 N HN 0.377 8.747 8.380 -0.016 0.000 0.474 84 V N 5.949 125.855 119.914 -0.012 0.000 2.448 84 V HA 0.635 nan 4.120 nan 0.000 0.295 84 V C -1.268 174.821 176.094 -0.009 0.000 1.025 84 V CA -1.023 61.271 62.300 -0.010 0.000 0.859 84 V CB 2.816 34.634 31.823 -0.008 0.000 0.988 84 V HN 0.951 9.134 8.190 -0.013 0.000 0.431 85 I N 7.832 128.396 120.570 -0.010 0.000 2.307 85 I HA 0.492 nan 4.170 nan 0.000 0.289 85 I C -0.722 175.390 176.117 -0.009 0.000 1.021 85 I CA -2.524 58.770 61.300 -0.009 0.000 1.224 85 I CB -0.897 37.095 38.000 -0.013 0.000 1.376 85 I HN 0.867 9.070 8.210 -0.012 0.000 0.470 86 G N 5.347 114.144 108.800 -0.004 0.000 2.583 86 G HA2 0.549 nan 3.960 nan 0.000 0.280 86 G HA3 0.549 nan 3.960 nan 0.000 0.280 86 G C 0.337 175.235 174.900 -0.003 0.000 1.376 86 G CA -1.517 43.581 45.100 -0.003 0.000 1.043 86 G HN -0.009 8.281 8.290 -0.001 0.000 0.538 87 R N 0.169 120.669 120.500 -0.001 0.000 2.152 87 R HA -0.427 nan 4.340 nan 0.000 0.232 87 R C 2.649 178.949 176.300 0.001 0.000 1.117 87 R CA 3.892 59.991 56.100 -0.001 0.000 0.981 87 R CB -0.109 30.192 30.300 0.001 0.000 0.870 87 R HN 0.747 8.906 8.270 0.000 0.111 0.451 88 N N -0.047 118.656 118.700 0.006 0.000 2.137 88 N HA -0.287 nan 4.740 nan 0.000 0.190 88 N C 1.539 177.053 175.510 0.007 0.000 1.017 88 N CA 3.098 56.154 53.050 0.009 0.000 0.859 88 N CB -0.650 37.846 38.487 0.016 0.000 1.002 88 N HN 0.157 8.532 8.380 0.007 0.009 0.428 89 L N -2.169 119.056 121.223 0.003 0.000 2.515 89 L HA 0.110 nan 4.340 nan 0.000 0.223 89 L C 1.437 178.298 176.870 -0.014 0.000 1.079 89 L CA 0.853 55.692 54.840 -0.001 0.000 0.857 89 L CB 0.340 42.399 42.059 -0.000 0.000 1.050 89 L HN -0.697 7.525 8.230 0.002 0.009 0.476 90 L N -0.204 121.008 121.223 -0.018 0.000 2.131 90 L HA -0.447 nan 4.340 nan 0.000 0.210 90 L C 1.803 178.656 176.870 -0.028 0.000 1.092 90 L CA 3.810 58.632 54.840 -0.030 0.000 0.759 90 L CB -0.702 41.343 42.059 -0.024 0.000 0.903 90 L HN -0.021 8.126 8.230 -0.012 0.076 0.435 91 T N -3.846 110.700 114.554 -0.014 0.000 2.867 91 T HA -0.319 nan 4.350 nan 0.000 0.268 91 T C 2.858 177.553 174.700 -0.008 0.000 1.057 91 T CA 3.395 65.489 62.100 -0.009 0.000 1.136 91 T CB -0.739 68.128 68.868 -0.001 0.000 0.874 91 T HN -0.097 8.131 8.240 -0.009 0.006 0.466 92 Q N 2.067 121.863 119.800 -0.006 0.000 2.167 92 Q HA -0.187 nan 4.340 nan 0.000 0.202 92 Q C 1.610 177.609 176.000 -0.001 0.000 0.970 92 Q CA 2.631 58.436 55.803 0.003 0.000 0.855 92 Q CB 0.073 28.819 28.738 0.012 0.000 0.911 92 Q HN -0.107 8.055 8.270 -0.006 0.105 0.438 93 I N -9.707 110.840 120.570 -0.039 0.000 3.684 93 I HA 0.016 nan 4.170 nan 0.000 0.304 93 I C 0.347 176.408 176.117 -0.093 0.000 1.278 93 I CA -0.374 60.867 61.300 -0.098 0.000 1.272 93 I CB -0.276 37.571 38.000 -0.256 0.000 1.029 93 I HN -0.685 7.499 8.210 -0.044 0.000 0.458 94 G N 0.044 108.818 108.800 -0.044 0.000 2.147 94 G HA2 -0.345 nan 3.960 nan 0.000 0.244 94 G HA3 -0.345 nan 3.960 nan 0.000 0.244 94 G C -0.259 174.619 174.900 -0.037 0.000 1.005 94 G CA 0.158 45.242 45.100 -0.027 0.000 0.713 94 G HN -0.529 7.532 8.290 -0.030 0.211 0.515 95 C N 0.893 120.163 119.300 -0.051 0.000 2.593 95 C HA 0.141 nan 4.460 nan 0.000 0.409 95 C C 0.139 175.118 174.990 -0.018 0.000 1.304 95 C CA 0.510 59.502 59.018 -0.043 0.000 2.007 95 C CB -0.101 27.606 27.740 -0.055 0.000 2.614 95 C HN -0.256 7.941 8.230 -0.054 0.000 0.585 96 T N 5.389 119.938 114.554 -0.008 0.000 2.930 96 T HA 0.135 nan 4.350 nan 0.000 0.290 96 T C -1.487 173.224 174.700 0.019 0.000 1.052 96 T CA -1.401 60.703 62.100 0.006 0.000 1.017 96 T CB 1.877 70.749 68.868 0.006 0.000 1.137 96 T HN -0.035 8.199 8.240 -0.010 0.000 0.511 97 L N 1.260 122.507 121.223 0.039 0.000 2.307 97 L HA 0.245 nan 4.340 nan 0.000 0.284 97 L C -0.761 176.175 176.870 0.111 0.000 1.023 97 L CA -0.798 54.087 54.840 0.075 0.000 0.810 97 L CB 1.241 43.353 42.059 0.087 0.000 1.231 97 L HN 0.187 8.440 8.230 0.038 0.000 0.423 98 N N 4.696 123.477 118.700 0.134 0.000 2.371 98 N HA 0.347 nan 4.740 nan 0.000 0.291 98 N C -1.619 174.039 175.510 0.246 0.000 1.053 98 N CA -0.087 53.034 53.050 0.118 0.000 0.870 98 N CB 1.952 40.469 38.487 0.050 0.000 1.503 98 N HN 0.297 8.748 8.380 0.117 0.000 0.485 99 F N 0.000 119.940 119.950 -0.016 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 99 F HN 0.000 8.238 8.300 -0.103 0.000 0.574