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 1sip_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWRRPV VTAHIEGQPV EVLLDTGADD SIVTGIELGP HYTPKIVGGI DATA SEQUENCE GGFINTKEYK NVEIEVLGKR IRGTIMTGDT PINIFGRNLL TALGMSLNF 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 0.000 177.295 177.300 -0.008 0.000 1.155 1 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 1 P CB 0.000 31.668 31.700 -0.053 0.000 0.726 2 Q N -0.700 119.049 119.800 -0.085 0.000 2.522 2 Q HA 0.598 4.927 4.340 -0.018 0.000 0.285 2 Q C -1.817 174.074 176.000 -0.181 0.000 0.982 2 Q CA -0.536 55.265 55.803 -0.003 0.000 0.805 2 Q CB 2.002 30.756 28.738 0.026 0.000 1.457 2 Q HN 0.321 nan 8.270 nan 0.000 0.394 3 F N 1.230 121.201 119.950 0.035 0.000 2.375 3 F HA 0.381 4.897 4.527 -0.017 0.000 0.361 3 F C 0.315 176.135 175.800 0.033 0.000 1.117 3 F CA -0.566 57.455 58.000 0.034 0.000 1.037 3 F CB 1.697 40.709 39.000 0.019 0.000 1.192 3 F HN 0.300 nan 8.300 nan 0.000 0.452 4 S N 2.654 118.476 115.700 0.203 0.000 2.617 4 S HA 0.620 5.079 4.470 -0.018 0.000 0.283 4 S C -0.066 174.556 174.600 0.036 0.000 1.189 4 S CA -0.897 57.386 58.200 0.137 0.000 1.036 4 S CB 1.426 64.790 63.200 0.273 0.000 1.014 4 S HN 0.624 nan 8.310 nan 0.000 0.522 5 L N 1.199 122.291 121.223 -0.219 0.000 2.888 5 L HA 0.283 4.612 4.340 -0.018 0.000 0.237 5 L C 0.262 176.975 176.870 -0.262 0.000 1.288 5 L CA -0.156 54.555 54.840 -0.214 0.000 1.110 5 L CB -0.800 41.115 42.059 -0.239 0.000 1.441 5 L HN 0.801 nan 8.230 nan 0.000 0.474 6 W N -0.207 121.122 121.300 0.049 0.000 2.737 6 W HA 0.148 4.798 4.660 -0.017 0.000 0.262 6 W C 1.417 177.955 176.519 0.032 0.000 1.282 6 W CA -0.328 57.037 57.345 0.034 0.000 1.386 6 W CB 0.358 29.836 29.460 0.029 0.000 1.099 6 W HN 0.065 nan 8.180 nan 0.000 0.621 7 R N 0.046 120.676 120.500 0.216 0.000 2.854 7 R HA 0.420 4.749 4.340 -0.018 0.000 0.271 7 R C -0.181 176.176 176.300 0.095 0.000 0.996 7 R CA -1.081 55.104 56.100 0.142 0.000 0.961 7 R CB 1.418 31.805 30.300 0.145 0.000 1.182 7 R HN -0.264 nan 8.270 nan 0.000 0.479 8 R N 1.857 122.397 120.500 0.065 0.000 2.484 8 R HA 0.056 4.385 4.340 -0.018 0.000 0.293 8 R C -2.013 174.314 176.300 0.044 0.000 1.023 8 R CA -1.027 55.091 56.100 0.029 0.000 1.037 8 R CB 0.354 30.663 30.300 0.015 0.000 0.951 8 R HN 0.246 nan 8.270 nan 0.000 0.418 9 P HA 0.063 nan 4.420 nan 0.000 0.252 9 P C -0.965 176.259 177.300 -0.126 0.000 1.727 9 P CA 0.015 63.074 63.100 -0.068 0.000 1.134 9 P CB 0.417 31.925 31.700 -0.319 0.000 1.876 10 V N 3.651 123.583 119.914 0.030 0.000 2.630 10 V HA 0.635 4.744 4.120 -0.018 0.000 0.305 10 V C 0.631 176.744 176.094 0.032 0.000 1.046 10 V CA -0.681 61.609 62.300 -0.016 0.000 0.934 10 V CB 2.098 33.905 31.823 -0.027 0.000 1.003 10 V HN 0.322 nan 8.190 nan 0.000 0.451 11 V N 0.988 120.868 119.914 -0.057 0.000 3.206 11 V HA 0.736 4.845 4.120 -0.018 0.000 0.305 11 V C -0.551 175.465 176.094 -0.129 0.000 1.257 11 V CA -0.637 61.642 62.300 -0.035 0.000 1.057 11 V CB 2.247 34.077 31.823 0.011 0.000 1.075 11 V HN 0.730 nan 8.190 nan 0.000 0.443 12 T N 2.080 116.573 114.554 -0.102 0.000 2.749 12 T HA 0.858 5.197 4.350 -0.018 0.000 0.287 12 T C -0.029 174.553 174.700 -0.197 0.000 0.970 12 T CA 0.303 62.307 62.100 -0.160 0.000 0.980 12 T CB 1.000 69.800 68.868 -0.112 0.000 0.924 12 T HN 1.470 nan 8.240 nan 0.000 0.456 13 A N 2.926 125.574 122.820 -0.287 0.000 2.380 13 A HA 0.718 5.027 4.320 -0.018 0.000 0.315 13 A C -1.103 176.279 177.584 -0.337 0.000 1.101 13 A CA -0.875 51.049 52.037 -0.188 0.000 0.771 13 A CB 0.783 19.692 19.000 -0.152 0.000 1.287 13 A HN 0.929 nan 8.150 nan 0.000 0.436 14 H N 1.326 120.425 119.070 0.048 0.000 2.581 14 H HA 0.425 4.970 4.556 -0.018 0.000 0.308 14 H C -0.583 174.780 175.328 0.059 0.000 1.040 14 H CA -0.316 55.755 56.048 0.039 0.000 1.231 14 H CB 0.855 30.634 29.762 0.030 0.000 1.396 14 H HN 0.377 nan 8.280 nan 0.000 0.467 15 I N 3.619 124.254 120.570 0.108 0.000 2.297 15 I HA 0.097 4.257 4.170 -0.018 0.000 0.291 15 I C 0.337 176.493 176.117 0.065 0.000 1.033 15 I CA -0.622 60.734 61.300 0.094 0.000 1.253 15 I CB 0.439 38.479 38.000 0.066 0.000 1.396 15 I HN 0.757 nan 8.210 nan 0.000 0.476 16 E N 4.811 125.048 120.200 0.062 0.000 2.320 16 E HA -0.231 4.108 4.350 -0.018 0.000 0.234 16 E C 1.250 177.884 176.600 0.056 0.000 1.183 16 E CA 0.887 57.310 56.400 0.038 0.000 0.713 16 E CB -1.529 28.173 29.700 0.003 0.000 1.226 16 E HN 1.118 nan 8.360 nan 0.000 0.382 17 G N -0.112 108.745 108.800 0.095 0.000 2.205 17 G HA2 -0.393 3.556 3.960 -0.018 0.000 0.269 17 G HA3 -0.393 3.556 3.960 -0.018 0.000 0.269 17 G C 0.276 175.275 174.900 0.164 0.000 0.977 17 G CA 1.280 46.440 45.100 0.099 0.000 0.652 17 G HN 0.492 nan 8.290 nan 0.000 0.539 18 Q N 0.524 120.408 119.800 0.139 0.000 2.230 18 Q HA 0.610 4.939 4.340 -0.018 0.000 0.253 18 Q C -2.833 173.231 176.000 0.107 0.000 0.919 18 Q CA -2.260 53.614 55.803 0.119 0.000 0.908 18 Q CB 2.271 31.034 28.738 0.042 0.000 1.245 18 Q HN 0.313 nan 8.270 nan 0.000 0.437 19 P HA 0.290 nan 4.420 nan 0.000 0.298 19 P C -1.076 176.103 177.300 -0.202 0.000 1.314 19 P CA -0.573 62.325 63.100 -0.338 0.000 0.854 19 P CB 1.506 33.059 31.700 -0.246 0.000 1.019 20 V N 1.404 121.173 119.914 -0.242 0.000 2.876 20 V HA 0.437 4.546 4.120 -0.018 0.000 0.312 20 V C 0.026 176.001 176.094 -0.198 0.000 1.085 20 V CA -0.915 61.289 62.300 -0.160 0.000 0.945 20 V CB 2.161 33.924 31.823 -0.101 0.000 1.017 20 V HN 0.408 nan 8.190 nan 0.000 0.428 21 E N 1.914 122.021 120.200 -0.155 0.000 2.130 21 E HA 0.515 4.854 4.350 -0.018 0.000 0.284 21 E C -0.662 175.829 176.600 -0.181 0.000 1.018 21 E CA -0.294 56.013 56.400 -0.155 0.000 0.817 21 E CB 1.915 31.555 29.700 -0.100 0.000 1.078 21 E HN 0.712 nan 8.360 nan 0.000 0.396 22 V N 1.646 121.398 119.914 -0.270 0.000 2.769 22 V HA 0.528 4.637 4.120 -0.018 0.000 0.312 22 V C -0.875 175.068 176.094 -0.251 0.000 1.061 22 V CA -1.182 60.917 62.300 -0.335 0.000 0.931 22 V CB 1.676 33.014 31.823 -0.807 0.000 1.010 22 V HN 0.438 nan 8.190 nan 0.000 0.433 23 L N 5.114 126.236 121.223 -0.167 0.000 2.264 23 L HA 0.554 4.884 4.340 -0.018 0.000 0.289 23 L C -0.263 176.531 176.870 -0.126 0.000 1.044 23 L CA -0.381 54.382 54.840 -0.129 0.000 0.807 23 L CB 0.791 42.805 42.059 -0.075 0.000 1.192 23 L HN 0.747 nan 8.230 nan 0.000 0.425 24 L N 5.003 126.116 121.223 -0.184 0.000 2.433 24 L HA 0.261 4.590 4.340 -0.018 0.000 0.275 24 L C -0.383 176.424 176.870 -0.104 0.000 1.128 24 L CA 0.012 54.766 54.840 -0.143 0.000 0.875 24 L CB 0.295 42.176 42.059 -0.297 0.000 1.171 24 L HN 0.622 nan 8.230 nan 0.000 0.463 25 D N 1.935 122.316 120.400 -0.031 0.000 2.421 25 D HA 0.099 4.729 4.640 -0.018 0.000 0.254 25 D C 1.081 177.372 176.300 -0.015 0.000 1.238 25 D CA -0.482 53.501 54.000 -0.028 0.000 0.919 25 D CB 1.457 42.251 40.800 -0.010 0.000 1.152 25 D HN 0.563 nan 8.370 nan 0.000 0.552 26 T N 0.154 114.692 114.554 -0.027 0.000 2.897 26 T HA -0.040 4.299 4.350 -0.018 0.000 0.271 26 T C 1.728 176.420 174.700 -0.013 0.000 1.084 26 T CA 0.976 63.065 62.100 -0.019 0.000 1.123 26 T CB -0.152 68.702 68.868 -0.023 0.000 0.865 26 T HN 0.362 nan 8.240 nan 0.000 0.496 27 G N 0.588 109.379 108.800 -0.015 0.000 2.985 27 G HA2 0.524 4.474 3.960 -0.018 0.000 0.209 27 G HA3 0.524 4.474 3.960 -0.018 0.000 0.209 27 G C 0.351 175.249 174.900 -0.003 0.000 1.165 27 G CA 0.042 45.135 45.100 -0.011 0.000 0.776 27 G HN 0.855 nan 8.290 nan 0.000 0.541 28 A N -0.076 122.745 122.820 0.002 0.000 2.337 28 A HA 0.600 4.910 4.320 -0.018 0.000 0.329 28 A C 0.480 178.067 177.584 0.004 0.000 1.146 28 A CA -0.492 51.550 52.037 0.008 0.000 0.800 28 A CB 1.262 20.272 19.000 0.017 0.000 1.220 28 A HN 0.002 nan 8.150 nan 0.000 0.472 29 D N 0.380 120.782 120.400 0.003 0.000 2.120 29 D HA -0.008 4.621 4.640 -0.018 0.000 0.202 29 D C 0.142 176.438 176.300 -0.007 0.000 0.972 29 D CA 1.475 55.474 54.000 -0.003 0.000 0.837 29 D CB 0.168 40.967 40.800 -0.001 0.000 0.989 29 D HN 0.687 nan 8.370 nan 0.000 0.469 30 D N -0.437 119.962 120.400 -0.001 0.000 2.494 30 D HA 0.372 5.001 4.640 -0.018 0.000 0.259 30 D C -0.496 175.807 176.300 0.005 0.000 1.109 30 D CA -0.483 53.513 54.000 -0.007 0.000 1.040 30 D CB 1.250 42.052 40.800 0.003 0.000 1.175 30 D HN -0.215 nan 8.370 nan 0.000 0.584 31 S N 0.003 115.699 115.700 -0.006 0.000 2.552 31 S HA 0.578 5.037 4.470 -0.018 0.000 0.314 31 S C -0.255 174.380 174.600 0.058 0.000 1.099 31 S CA -0.659 57.556 58.200 0.026 0.000 1.070 31 S CB 0.560 63.689 63.200 -0.119 0.000 0.998 31 S HN 0.245 nan 8.310 nan 0.000 0.474 32 I N 2.890 123.516 120.570 0.093 0.000 2.465 32 I HA 0.625 4.784 4.170 -0.018 0.000 0.291 32 I C -0.182 175.995 176.117 0.100 0.000 1.014 32 I CA -0.938 60.412 61.300 0.084 0.000 1.093 32 I CB 1.878 39.914 38.000 0.060 0.000 1.267 32 I HN 0.511 nan 8.210 nan 0.000 0.431 33 V N 1.395 121.365 119.914 0.094 0.000 3.074 33 V HA 0.915 5.024 4.120 -0.018 0.000 0.314 33 V C -0.508 175.611 176.094 0.043 0.000 1.117 33 V CA -0.303 62.042 62.300 0.075 0.000 1.014 33 V CB 1.975 33.856 31.823 0.098 0.000 1.057 33 V HN 0.820 nan 8.190 nan 0.000 0.438 34 T N 0.237 114.804 114.554 0.021 0.000 2.865 34 T HA 0.715 5.054 4.350 -0.018 0.000 0.294 34 T C 0.781 175.479 174.700 -0.004 0.000 1.119 34 T CA 0.747 62.852 62.100 0.008 0.000 1.007 34 T CB 1.162 70.031 68.868 0.001 0.000 1.225 34 T HN 2.692 nan 8.240 nan 0.000 0.515 35 G N 1.057 109.851 108.800 -0.010 0.000 2.217 35 G HA2 -0.156 3.793 3.960 -0.018 0.000 0.246 35 G HA3 -0.156 3.793 3.960 -0.018 0.000 0.246 35 G C 0.150 175.039 174.900 -0.019 0.000 0.990 35 G CA 0.414 45.505 45.100 -0.015 0.000 0.627 35 G HN 1.392 nan 8.290 nan 0.000 0.522 36 I N -1.963 118.593 120.570 -0.023 0.000 2.646 36 I HA 0.892 5.051 4.170 -0.018 0.000 0.299 36 I C -0.437 175.644 176.117 -0.059 0.000 1.036 36 I CA -1.465 59.813 61.300 -0.036 0.000 1.074 36 I CB 2.166 40.145 38.000 -0.036 0.000 1.258 36 I HN -0.007 nan 8.210 nan 0.000 0.430 37 E N 4.034 124.192 120.200 -0.069 0.000 2.081 37 E HA 0.398 4.737 4.350 -0.018 0.000 0.281 37 E C -0.195 176.302 176.600 -0.171 0.000 0.986 37 E CA -0.340 56.005 56.400 -0.092 0.000 0.796 37 E CB 1.238 30.905 29.700 -0.055 0.000 1.085 37 E HN 0.790 nan 8.360 nan 0.000 0.398 38 L N 3.675 124.699 121.223 -0.332 0.000 2.585 38 L HA 0.409 4.738 4.340 -0.018 0.000 0.226 38 L C 1.018 177.668 176.870 -0.368 0.000 1.113 38 L CA 0.342 54.836 54.840 -0.577 0.000 0.876 38 L CB -0.176 41.207 42.059 -1.127 0.000 1.072 38 L HN 0.818 nan 8.230 nan 0.000 0.468 39 G N 0.391 109.119 108.800 -0.119 0.000 2.610 39 G HA2 -0.174 3.776 3.960 -0.018 0.000 0.304 39 G HA3 -0.174 3.776 3.960 -0.018 0.000 0.304 39 G C -2.264 172.773 174.900 0.230 0.000 1.309 39 G CA -0.348 44.783 45.100 0.053 0.000 0.906 39 G HN -0.075 nan 8.290 nan 0.000 0.521 40 P HA -0.038 nan 4.420 nan 0.000 0.220 40 P C 0.620 177.926 177.300 0.010 0.000 1.148 40 P CA 1.360 64.457 63.100 -0.005 0.000 0.803 40 P CB -0.170 31.317 31.700 -0.354 0.000 0.782 41 H N -0.393 118.901 119.070 0.374 0.000 2.745 41 H HA 0.237 4.780 4.556 -0.022 0.000 0.235 41 H C -0.224 175.233 175.328 0.215 0.000 1.815 41 H CA -0.588 55.598 56.048 0.231 0.000 1.321 41 H CB -0.992 28.885 29.762 0.191 0.000 1.716 41 H HN 0.225 nan 8.280 nan 0.000 0.546 42 Y N -1.722 118.563 120.300 -0.025 0.000 2.588 42 Y HA 0.557 5.102 4.550 -0.007 0.000 0.343 42 Y C -0.777 175.021 175.900 -0.170 0.000 1.065 42 Y CA -1.477 56.456 58.100 -0.278 0.000 1.038 42 Y CB 1.109 39.105 38.460 -0.773 0.000 1.297 42 Y HN -0.033 nan 8.280 nan 0.000 0.467 43 T N 4.922 119.371 114.554 -0.176 0.000 2.767 43 T HA 0.503 4.842 4.350 -0.018 0.000 0.284 43 T C -2.681 172.040 174.700 0.034 0.000 0.973 43 T CA -1.552 60.460 62.100 -0.147 0.000 0.996 43 T CB 1.117 69.933 68.868 -0.087 0.000 0.927 43 T HN 0.477 nan 8.240 nan 0.000 0.456 44 P HA 0.508 nan 4.420 nan 0.000 0.274 44 P C -0.382 176.955 177.300 0.061 0.000 1.246 44 P CA -0.585 62.602 63.100 0.145 0.000 0.795 44 P CB 0.967 32.751 31.700 0.141 0.000 1.006 45 K N 0.195 120.634 120.400 0.064 0.000 2.250 45 K HA 0.716 5.025 4.320 -0.018 0.000 0.261 45 K C -1.247 175.397 176.600 0.074 0.000 1.047 45 K CA -0.671 55.644 56.287 0.048 0.000 0.884 45 K CB 1.357 33.877 32.500 0.034 0.000 1.476 45 K HN 0.255 nan 8.250 nan 0.000 0.445 46 I N 2.147 122.763 120.570 0.077 0.000 2.599 46 I HA 0.210 4.369 4.170 -0.018 0.000 0.285 46 I C -1.240 174.939 176.117 0.103 0.000 1.168 46 I CA -0.476 60.904 61.300 0.133 0.000 1.060 46 I CB 1.593 39.636 38.000 0.070 0.000 1.249 46 I HN 0.263 nan 8.210 nan 0.000 0.442 47 V N 4.377 124.374 119.914 0.138 0.000 2.630 47 V HA 0.765 4.874 4.120 -0.018 0.000 0.305 47 V C 0.631 176.807 176.094 0.138 0.000 1.046 47 V CA -0.540 61.819 62.300 0.098 0.000 0.934 47 V CB 2.176 34.040 31.823 0.069 0.000 1.003 47 V HN 0.839 nan 8.190 nan 0.000 0.451 48 G N 1.492 110.349 108.800 0.094 0.000 2.335 48 G HA2 0.659 4.608 3.960 -0.018 0.000 0.316 48 G HA3 0.659 4.608 3.960 -0.018 0.000 0.316 48 G C -0.100 174.843 174.900 0.073 0.000 1.129 48 G CA 0.110 45.274 45.100 0.106 0.000 0.899 48 G HN 1.071 nan 8.290 nan 0.000 0.448 49 G N 0.343 109.189 108.800 0.075 0.000 3.251 49 G HA2 0.511 4.460 3.960 -0.018 0.000 0.248 49 G HA3 0.511 4.460 3.960 -0.018 0.000 0.248 49 G C -0.554 174.369 174.900 0.038 0.000 1.320 49 G CA -0.861 44.265 45.100 0.043 0.000 0.982 49 G HN 0.587 nan 8.290 nan 0.000 0.575 50 I N 1.738 122.322 120.570 0.023 0.000 2.256 50 I HA 0.388 4.547 4.170 -0.018 0.000 0.294 50 I C 1.137 177.262 176.117 0.014 0.000 1.127 50 I CA 1.062 62.372 61.300 0.017 0.000 1.247 50 I CB 0.273 38.278 38.000 0.008 0.000 1.460 50 I HN 0.924 nan 8.210 nan 0.000 0.511 51 G N 3.665 112.477 108.800 0.020 0.000 2.273 51 G HA2 0.019 3.969 3.960 -0.018 0.000 0.162 51 G HA3 0.019 3.969 3.960 -0.018 0.000 0.162 51 G C 0.215 175.124 174.900 0.015 0.000 1.006 51 G CA -0.258 44.849 45.100 0.011 0.000 0.704 51 G HN 1.017 nan 8.290 nan 0.000 0.487 52 G N -0.875 107.951 108.800 0.043 0.000 2.350 52 G HA2 0.606 4.555 3.960 -0.018 0.000 0.276 52 G HA3 0.606 4.555 3.960 -0.018 0.000 0.276 52 G C -0.853 174.131 174.900 0.140 0.000 1.313 52 G CA 0.032 45.173 45.100 0.069 0.000 0.903 52 G HN 1.661 nan 8.290 nan 0.000 0.490 53 F N -0.043 119.907 119.950 -0.000 0.000 2.561 53 F HA 0.904 5.421 4.527 -0.017 0.000 0.321 53 F C -0.058 175.743 175.800 0.001 0.000 1.065 53 F CA -1.467 56.533 58.000 0.001 0.000 0.934 53 F CB 1.569 40.570 39.000 0.000 0.000 1.215 53 F HN 0.769 nan 8.300 nan 0.000 0.471 54 I N -0.303 120.346 120.570 0.133 0.000 3.002 54 I HA 0.534 4.693 4.170 -0.018 0.000 0.310 54 I C -1.179 175.015 176.117 0.128 0.000 1.087 54 I CA -1.126 60.178 61.300 0.007 0.000 1.017 54 I CB 2.204 40.199 38.000 -0.008 0.000 1.226 54 I HN 0.574 nan 8.210 nan 0.000 0.443 55 N N 2.672 121.414 118.700 0.069 0.000 2.408 55 N HA 0.326 5.055 4.740 -0.018 0.000 0.257 55 N C -0.698 174.840 175.510 0.048 0.000 1.064 55 N CA 0.172 53.272 53.050 0.083 0.000 0.952 55 N CB 1.402 39.928 38.487 0.065 0.000 1.093 55 N HN 0.856 nan 8.380 nan 0.000 0.490 56 T N -0.543 114.042 114.554 0.051 0.000 2.901 56 T HA 0.459 4.798 4.350 -0.018 0.000 0.293 56 T C -0.617 174.086 174.700 0.006 0.000 1.084 56 T CA -0.943 61.171 62.100 0.023 0.000 1.008 56 T CB 1.957 70.846 68.868 0.034 0.000 1.170 56 T HN 0.189 nan 8.240 nan 0.000 0.509 57 K N 1.878 122.242 120.400 -0.061 0.000 2.316 57 K HA 0.330 4.639 4.320 -0.018 0.000 0.267 57 K C -0.414 176.035 176.600 -0.252 0.000 1.025 57 K CA -0.561 55.606 56.287 -0.200 0.000 0.896 57 K CB 1.718 33.859 32.500 -0.598 0.000 1.124 57 K HN 0.726 nan 8.250 nan 0.000 0.451 58 E N 3.905 123.994 120.200 -0.184 0.000 2.167 58 E HA 0.127 4.466 4.350 -0.018 0.000 0.284 58 E C -1.302 175.105 176.600 -0.323 0.000 1.016 58 E CA -0.554 55.745 56.400 -0.168 0.000 0.817 58 E CB 0.569 30.244 29.700 -0.042 0.000 1.080 58 E HN 0.365 nan 8.360 nan 0.000 0.397 59 Y N 3.438 123.795 120.300 0.095 0.000 2.341 59 Y HA 0.365 4.908 4.550 -0.011 0.000 0.338 59 Y C 0.265 176.194 175.900 0.048 0.000 0.965 59 Y CA -0.812 57.340 58.100 0.088 0.000 1.108 59 Y CB 1.547 40.049 38.460 0.069 0.000 1.180 59 Y HN 0.278 nan 8.280 nan 0.000 0.458 60 K N 1.414 121.934 120.400 0.199 0.000 2.221 60 K HA 0.310 4.620 4.320 -0.018 0.000 0.243 60 K C -0.342 176.315 176.600 0.096 0.000 0.968 60 K CA -1.124 55.226 56.287 0.105 0.000 0.846 60 K CB 1.428 33.964 32.500 0.061 0.000 1.141 60 K HN 0.719 nan 8.250 nan 0.000 0.434 61 N N -0.085 118.648 118.700 0.054 0.000 2.699 61 N HA -0.181 4.548 4.740 -0.018 0.000 0.256 61 N C -0.878 174.655 175.510 0.038 0.000 0.993 61 N CA 0.067 53.138 53.050 0.034 0.000 0.759 61 N CB -0.890 37.611 38.487 0.023 0.000 0.906 61 N HN 0.166 nan 8.380 nan 0.000 0.541 62 V N 0.474 120.412 119.914 0.040 0.000 2.583 62 V HA 0.075 4.185 4.120 -0.018 0.000 0.287 62 V C 0.888 176.994 176.094 0.020 0.000 1.051 62 V CA -0.184 62.135 62.300 0.031 0.000 1.010 62 V CB 1.559 33.401 31.823 0.031 0.000 0.988 62 V HN 0.215 nan 8.190 nan 0.000 0.478 63 E N 4.355 124.568 120.200 0.023 0.000 2.223 63 E HA 0.395 4.734 4.350 -0.018 0.000 0.282 63 E C -1.069 175.564 176.600 0.054 0.000 1.046 63 E CA -0.198 56.222 56.400 0.034 0.000 0.857 63 E CB 0.926 30.645 29.700 0.032 0.000 1.055 63 E HN 0.484 nan 8.360 nan 0.000 0.409 64 I N 3.362 123.969 120.570 0.061 0.000 2.436 64 I HA 0.185 4.344 4.170 -0.018 0.000 0.289 64 I C -0.273 175.919 176.117 0.124 0.000 1.010 64 I CA -0.653 60.710 61.300 0.105 0.000 1.098 64 I CB 1.809 39.867 38.000 0.098 0.000 1.266 64 I HN 0.392 nan 8.210 nan 0.000 0.434 65 E N 6.534 126.834 120.200 0.167 0.000 2.165 65 E HA 0.770 5.109 4.350 -0.018 0.000 0.266 65 E C -1.451 175.263 176.600 0.191 0.000 0.889 65 E CA -0.877 55.623 56.400 0.168 0.000 0.756 65 E CB 2.674 32.464 29.700 0.149 0.000 1.131 65 E HN 0.386 nan 8.360 nan 0.000 0.411 66 V N 5.959 125.969 119.914 0.161 0.000 2.851 66 V HA 0.210 4.319 4.120 -0.018 0.000 0.290 66 V C -0.463 175.707 176.094 0.128 0.000 1.330 66 V CA -0.632 61.756 62.300 0.146 0.000 0.944 66 V CB 1.228 33.168 31.823 0.194 0.000 1.090 66 V HN 0.990 nan 8.190 nan 0.000 0.436 67 L N 6.235 127.525 121.223 0.111 0.000 4.089 67 L HA -0.163 4.167 4.340 -0.018 0.000 0.408 67 L C 1.211 178.130 176.870 0.081 0.000 1.184 67 L CA 0.946 55.847 54.840 0.102 0.000 0.947 67 L CB -1.236 40.898 42.059 0.125 0.000 2.066 67 L HN 1.703 nan 8.230 nan 0.000 0.851 68 G N -0.291 108.555 108.800 0.076 0.000 2.176 68 G HA2 -0.293 3.656 3.960 -0.018 0.000 0.252 68 G HA3 -0.293 3.656 3.960 -0.018 0.000 0.252 68 G C 0.009 174.942 174.900 0.055 0.000 1.024 68 G CA 0.789 45.924 45.100 0.059 0.000 0.755 68 G HN 0.436 nan 8.290 nan 0.000 0.507 69 K N -0.524 119.917 120.400 0.068 0.000 2.371 69 K HA 0.631 4.940 4.320 -0.018 0.000 0.251 69 K C 0.092 176.734 176.600 0.070 0.000 0.934 69 K CA -0.859 55.467 56.287 0.064 0.000 0.798 69 K CB 1.391 33.933 32.500 0.070 0.000 1.204 69 K HN 0.098 nan 8.250 nan 0.000 0.427 70 R N 3.043 123.575 120.500 0.053 0.000 2.310 70 R HA 0.470 4.799 4.340 -0.018 0.000 0.324 70 R C -0.958 175.367 176.300 0.042 0.000 0.955 70 R CA -0.542 55.588 56.100 0.050 0.000 0.830 70 R CB 1.003 31.325 30.300 0.036 0.000 1.154 70 R HN 0.627 nan 8.270 nan 0.000 0.458 71 I N 2.205 122.802 120.570 0.044 0.000 2.828 71 I HA 0.490 4.649 4.170 -0.018 0.000 0.302 71 I C -1.151 174.977 176.117 0.018 0.000 1.101 71 I CA -1.129 60.187 61.300 0.028 0.000 1.031 71 I CB 2.432 40.449 38.000 0.029 0.000 1.231 71 I HN 0.456 nan 8.210 nan 0.000 0.427 72 R N 3.165 123.669 120.500 0.006 0.000 2.494 72 R HA 0.810 5.139 4.340 -0.018 0.000 0.305 72 R C -0.614 175.678 176.300 -0.013 0.000 0.959 72 R CA -0.301 55.801 56.100 0.003 0.000 0.864 72 R CB 1.962 32.267 30.300 0.007 0.000 1.159 72 R HN 0.894 nan 8.270 nan 0.000 0.446 73 G N 0.073 108.862 108.800 -0.018 0.000 2.495 73 G HA2 0.222 4.171 3.960 -0.018 0.000 0.294 73 G HA3 0.222 4.171 3.960 -0.018 0.000 0.294 73 G C -1.358 173.528 174.900 -0.023 0.000 1.397 73 G CA -0.667 44.411 45.100 -0.037 0.000 0.790 73 G HN 0.415 nan 8.290 nan 0.000 0.486 74 T N 1.357 115.895 114.554 -0.028 0.000 2.817 74 T HA 0.587 4.926 4.350 -0.018 0.000 0.293 74 T C 0.144 174.838 174.700 -0.009 0.000 0.964 74 T CA 0.106 62.210 62.100 0.007 0.000 1.085 74 T CB 0.490 69.361 68.868 0.004 0.000 0.921 74 T HN 0.358 nan 8.240 nan 0.000 0.502 75 I N 3.353 123.960 120.570 0.061 0.000 2.730 75 I HA 0.436 4.595 4.170 -0.018 0.000 0.298 75 I C -0.101 176.110 176.117 0.156 0.000 1.089 75 I CA -0.953 60.385 61.300 0.063 0.000 1.041 75 I CB 2.155 40.195 38.000 0.068 0.000 1.235 75 I HN 0.485 nan 8.210 nan 0.000 0.423 76 M N 3.087 122.757 119.600 0.116 0.000 2.537 76 M HA 0.468 4.937 4.480 -0.018 0.000 0.324 76 M C -0.224 176.162 176.300 0.143 0.000 1.187 76 M CA -0.518 54.856 55.300 0.123 0.000 0.993 76 M CB 2.092 34.729 32.600 0.062 0.000 1.666 76 M HN 0.430 nan 8.290 nan 0.000 0.461 77 T N 0.965 115.610 114.554 0.152 0.000 2.856 77 T HA 0.845 5.184 4.350 -0.018 0.000 0.283 77 T C -0.225 174.504 174.700 0.048 0.000 1.008 77 T CA -0.145 62.023 62.100 0.113 0.000 0.997 77 T CB 1.799 70.766 68.868 0.165 0.000 0.992 77 T HN 0.967 nan 8.240 nan 0.000 0.454 78 G N 1.663 110.480 108.800 0.028 0.000 2.325 78 G HA2 0.209 4.158 3.960 -0.018 0.000 0.295 78 G HA3 0.209 4.158 3.960 -0.018 0.000 0.295 78 G C -0.843 174.060 174.900 0.004 0.000 1.274 78 G CA -0.660 44.445 45.100 0.009 0.000 0.857 78 G HN 0.469 nan 8.290 nan 0.000 0.499 79 D N 0.738 121.135 120.400 -0.004 0.000 2.621 79 D HA 0.135 4.765 4.640 -0.018 0.000 0.261 79 D C 0.659 176.954 176.300 -0.009 0.000 1.324 79 D CA 0.645 54.638 54.000 -0.013 0.000 0.965 79 D CB -0.411 40.373 40.800 -0.027 0.000 1.061 79 D HN 0.347 nan 8.370 nan 0.000 0.471 80 T N 0.323 114.877 114.554 0.001 0.000 2.771 80 T HA 0.206 4.545 4.350 -0.018 0.000 0.291 80 T C -1.338 173.360 174.700 -0.003 0.000 0.954 80 T CA -1.777 60.325 62.100 0.003 0.000 1.045 80 T CB 1.466 70.344 68.868 0.016 0.000 0.917 80 T HN 0.037 nan 8.240 nan 0.000 0.484 81 P HA 0.082 nan 4.420 nan 0.000 0.218 81 P C 0.366 177.661 177.300 -0.009 0.000 1.149 81 P CA 0.730 63.824 63.100 -0.010 0.000 0.817 81 P CB 0.218 31.912 31.700 -0.010 0.000 0.785 82 I N -1.179 119.387 120.570 -0.007 0.000 2.686 82 I HA 0.357 4.516 4.170 -0.018 0.000 0.295 82 I C -1.226 174.888 176.117 -0.005 0.000 1.114 82 I CA -1.174 60.120 61.300 -0.011 0.000 1.038 82 I CB 2.042 40.034 38.000 -0.014 0.000 1.238 82 I HN -0.352 nan 8.210 nan 0.000 0.420 83 N N 8.115 126.807 118.700 -0.014 0.000 2.470 83 N HA 0.448 5.177 4.740 -0.018 0.000 0.268 83 N C -0.769 174.748 175.510 0.012 0.000 1.136 83 N CA -0.020 53.032 53.050 0.003 0.000 0.961 83 N CB 1.011 39.480 38.487 -0.030 0.000 1.067 83 N HN 0.609 nan 8.380 nan 0.000 0.468 84 I N -2.025 118.594 120.570 0.081 0.000 2.646 84 I HA 0.556 4.715 4.170 -0.018 0.000 0.299 84 I C -1.036 175.271 176.117 0.316 0.000 1.036 84 I CA -0.942 60.424 61.300 0.109 0.000 1.074 84 I CB 1.494 39.536 38.000 0.070 0.000 1.258 84 I HN 0.005 nan 8.210 nan 0.000 0.430 85 F N 3.599 123.528 119.950 -0.035 0.000 2.334 85 F HA 0.649 5.166 4.527 -0.017 0.000 0.367 85 F C 0.954 176.734 175.800 -0.033 0.000 1.115 85 F CA -1.002 56.980 58.000 -0.030 0.000 1.116 85 F CB 1.296 40.273 39.000 -0.038 0.000 1.230 85 F HN 0.711 nan 8.300 nan 0.000 0.484 86 G N 3.283 112.133 108.800 0.083 0.000 2.535 86 G HA2 0.164 4.114 3.960 -0.018 0.000 0.282 86 G HA3 0.164 4.114 3.960 -0.018 0.000 0.282 86 G C 1.040 175.942 174.900 0.004 0.000 1.350 86 G CA -0.536 44.582 45.100 0.030 0.000 1.039 86 G HN 0.622 nan 8.290 nan 0.000 0.509 87 R N 0.028 120.525 120.500 -0.004 0.000 2.193 87 R HA -0.114 4.215 4.340 -0.018 0.000 0.229 87 R C 2.451 178.739 176.300 -0.020 0.000 1.110 87 R CA 1.249 57.344 56.100 -0.007 0.000 0.988 87 R CB -0.061 30.236 30.300 -0.006 0.000 0.871 87 R HN 0.703 nan 8.270 nan 0.000 0.458 88 N N 0.459 119.136 118.700 -0.038 0.000 2.188 88 N HA -0.169 4.560 4.740 -0.018 0.000 0.184 88 N C 1.388 176.852 175.510 -0.076 0.000 1.018 88 N CA 1.300 54.318 53.050 -0.053 0.000 0.858 88 N CB -0.157 38.296 38.487 -0.057 0.000 0.989 88 N HN 0.109 nan 8.380 nan 0.000 0.426 89 L N 0.714 121.865 121.223 -0.120 0.000 2.249 89 L HA 0.234 4.563 4.340 -0.018 0.000 0.207 89 L C 2.483 179.326 176.870 -0.045 0.000 1.090 89 L CA 0.590 55.335 54.840 -0.159 0.000 0.802 89 L CB -0.741 41.063 42.059 -0.426 0.000 0.947 89 L HN 0.123 nan 8.230 nan 0.000 0.453 90 L N -0.982 120.239 121.223 -0.004 0.000 2.156 90 L HA -0.120 4.209 4.340 -0.018 0.000 0.208 90 L C 2.508 179.388 176.870 0.018 0.000 1.095 90 L CA 1.421 56.276 54.840 0.025 0.000 0.770 90 L CB -1.115 40.956 42.059 0.020 0.000 0.914 90 L HN 0.410 nan 8.230 nan 0.000 0.439 91 T N -1.949 112.608 114.554 0.004 0.000 2.701 91 T HA -0.121 4.218 4.350 -0.018 0.000 0.263 91 T C 2.082 176.787 174.700 0.009 0.000 1.040 91 T CA 0.939 63.043 62.100 0.006 0.000 1.147 91 T CB -0.437 68.430 68.868 -0.002 0.000 0.865 91 T HN 0.258 nan 8.240 nan 0.000 0.426 92 A N 2.094 124.915 122.820 0.001 0.000 1.903 92 A HA 0.022 4.332 4.320 -0.018 0.000 0.219 92 A C 2.451 180.047 177.584 0.020 0.000 1.191 92 A CA 1.833 53.871 52.037 0.002 0.000 0.638 92 A CB -1.136 17.855 19.000 -0.016 0.000 0.823 92 A HN 0.593 nan 8.150 nan 0.000 0.451 93 L N -1.086 120.158 121.223 0.034 0.000 2.465 93 L HA 0.112 4.441 4.340 -0.018 0.000 0.224 93 L C 1.525 178.428 176.870 0.056 0.000 1.145 93 L CA 0.443 55.317 54.840 0.058 0.000 0.834 93 L CB -0.657 41.453 42.059 0.085 0.000 0.944 93 L HN 0.642 nan 8.230 nan 0.000 0.451 94 G N 0.794 109.619 108.800 0.042 0.000 2.289 94 G HA2 -0.278 3.672 3.960 -0.018 0.000 0.280 94 G HA3 -0.278 3.672 3.960 -0.018 0.000 0.280 94 G C -0.034 174.895 174.900 0.048 0.000 1.089 94 G CA -0.035 45.089 45.100 0.040 0.000 0.939 94 G HN 0.230 nan 8.290 nan 0.000 0.499 95 M N 0.517 120.144 119.600 0.045 0.000 2.472 95 M HA 0.628 5.097 4.480 -0.018 0.000 0.331 95 M C 0.493 176.818 176.300 0.041 0.000 1.170 95 M CA -0.496 54.834 55.300 0.051 0.000 1.009 95 M CB 2.227 34.855 32.600 0.047 0.000 1.672 95 M HN 0.621 nan 8.290 nan 0.000 0.453 96 S N 1.758 117.487 115.700 0.048 0.000 2.570 96 S HA 0.720 5.180 4.470 -0.018 0.000 0.286 96 S C -1.265 173.371 174.600 0.061 0.000 1.099 96 S CA -0.950 57.280 58.200 0.049 0.000 0.913 96 S CB 1.899 65.125 63.200 0.043 0.000 1.085 96 S HN 0.568 nan 8.310 nan 0.000 0.480 97 L N 3.027 124.293 121.223 0.071 0.000 2.283 97 L HA 0.483 4.812 4.340 -0.018 0.000 0.281 97 L C -0.498 176.468 176.870 0.161 0.000 1.033 97 L CA -0.349 54.549 54.840 0.097 0.000 0.848 97 L CB 0.042 42.150 42.059 0.083 0.000 1.226 97 L HN 0.768 nan 8.230 nan 0.000 0.429 98 N N 4.988 123.775 118.700 0.145 0.000 2.473 98 N HA 0.669 5.398 4.740 -0.018 0.000 0.291 98 N C -0.934 174.709 175.510 0.223 0.000 1.083 98 N CA -0.192 52.921 53.050 0.105 0.000 0.951 98 N CB 1.830 40.343 38.487 0.043 0.000 1.164 98 N HN 0.431 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.956 119.950 0.011 0.000 2.286 99 F HA 0.000 4.516 4.527 -0.018 0.000 0.279 99 F CA 0.000 58.005 58.000 0.009 0.000 1.383 99 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574