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 3ab0_1_C DATA FIRST_RESID 1 DATA SEQUENCE SQIVLTQSPA IMSASPGEKV TIScSARSSV SYMYWYQQKS GSSPKPWIYR DATA SEQUENCE TSNLASGVPA RFSGSGSGTS YSLTISSMEA EDAATYYcQQ YHSYPPTFGG DATA SEQUENCE GTKLEI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.625 174.600 0.042 0.000 1.055 1 S CA 0.000 58.225 58.200 0.041 0.000 1.107 1 S CB 0.000 63.220 63.200 0.034 0.000 0.593 2 Q N 0.773 120.589 119.800 0.027 0.000 2.348 2 Q HA 0.544 4.884 4.340 -0.001 0.000 0.271 2 Q C -1.377 174.633 176.000 0.017 0.000 1.067 2 Q CA -0.615 55.197 55.803 0.015 0.000 0.839 2 Q CB 2.358 31.097 28.738 0.002 0.000 1.354 2 Q HN 0.295 nan 8.270 nan 0.000 0.447 3 I N 3.104 123.679 120.570 0.010 0.000 2.276 3 I HA 0.166 4.336 4.170 -0.001 0.000 0.290 3 I C -0.815 175.307 176.117 0.008 0.000 1.109 3 I CA -0.358 60.950 61.300 0.013 0.000 1.229 3 I CB 0.517 38.526 38.000 0.016 0.000 1.452 3 I HN 0.390 nan 8.210 nan 0.000 0.497 4 V N 8.231 128.156 119.914 0.017 0.000 2.521 4 V HA 0.140 4.260 4.120 -0.001 0.000 0.286 4 V C 0.461 176.571 176.094 0.027 0.000 1.034 4 V CA -0.193 62.121 62.300 0.024 0.000 1.045 4 V CB 1.068 32.909 31.823 0.030 0.000 0.974 4 V HN 0.407 nan 8.190 nan 0.000 0.480 5 L N 4.951 126.191 121.223 0.029 0.000 2.313 5 L HA 0.565 4.905 4.340 -0.001 0.000 0.283 5 L C 0.102 177.002 176.870 0.050 0.000 1.013 5 L CA -0.354 54.503 54.840 0.029 0.000 0.816 5 L CB 1.646 43.702 42.059 -0.006 0.000 1.236 5 L HN 0.519 nan 8.230 nan 0.000 0.419 6 T N 1.938 116.527 114.554 0.057 0.000 2.771 6 T HA 0.393 4.743 4.350 -0.001 0.000 0.281 6 T C -0.283 174.464 174.700 0.080 0.000 0.982 6 T CA -0.592 61.547 62.100 0.065 0.000 0.978 6 T CB 1.624 70.527 68.868 0.058 0.000 0.930 6 T HN 0.494 nan 8.240 nan 0.000 0.447 7 Q N 1.412 121.263 119.800 0.085 0.000 2.235 7 Q HA 0.639 4.979 4.340 -0.001 0.000 0.256 7 Q C -0.512 175.543 176.000 0.092 0.000 0.951 7 Q CA -0.591 55.277 55.803 0.107 0.000 0.890 7 Q CB 1.687 30.493 28.738 0.113 0.000 1.279 7 Q HN 0.626 nan 8.270 nan 0.000 0.444 8 S N 2.369 118.132 115.700 0.104 0.000 2.614 8 S HA 0.628 5.098 4.470 -0.001 0.000 0.288 8 S C -2.603 172.041 174.600 0.073 0.000 1.137 8 S CA -1.416 56.830 58.200 0.077 0.000 0.992 8 S CB 1.057 64.297 63.200 0.067 0.000 1.026 8 S HN 0.394 nan 8.310 nan 0.000 0.486 9 P HA 0.498 nan 4.420 nan 0.000 0.321 9 P C 0.523 177.849 177.300 0.043 0.000 1.304 9 P CA -0.425 62.702 63.100 0.044 0.000 0.759 9 P CB 0.615 32.334 31.700 0.032 0.000 1.385 10 A N -0.525 122.314 122.820 0.033 0.000 1.929 10 A HA 0.138 4.458 4.320 -0.001 0.000 0.216 10 A C 1.147 178.743 177.584 0.020 0.000 1.176 10 A CA 1.321 53.372 52.037 0.024 0.000 0.628 10 A CB -0.705 18.309 19.000 0.022 0.000 0.816 10 A HN 0.583 nan 8.150 nan 0.000 0.444 11 I N -0.807 119.777 120.570 0.023 0.000 2.731 11 I HA 0.510 4.680 4.170 -0.001 0.000 0.289 11 I C -1.841 174.290 176.117 0.023 0.000 1.399 11 I CA -1.149 60.164 61.300 0.023 0.000 1.048 11 I CB 1.793 39.803 38.000 0.017 0.000 1.345 11 I HN 0.412 nan 8.210 nan 0.000 0.425 12 M N 4.809 124.424 119.600 0.026 0.000 2.470 12 M HA 0.565 5.045 4.480 -0.001 0.000 0.285 12 M C -1.407 174.906 176.300 0.021 0.000 1.213 12 M CA -0.492 54.819 55.300 0.020 0.000 0.901 12 M CB 1.925 34.534 32.600 0.015 0.000 1.718 12 M HN 0.346 nan 8.290 nan 0.000 0.469 13 S N 1.037 116.746 115.700 0.015 0.000 2.578 13 S HA 0.957 5.427 4.470 -0.001 0.000 0.283 13 S C -0.514 174.091 174.600 0.009 0.000 1.195 13 S CA 0.048 58.257 58.200 0.015 0.000 1.050 13 S CB 1.182 64.389 63.200 0.012 0.000 1.012 13 S HN 0.998 nan 8.310 nan 0.000 0.511 14 A N 2.391 125.217 122.820 0.010 0.000 2.548 14 A HA 0.929 5.249 4.320 -0.001 0.000 0.262 14 A C -0.520 177.065 177.584 0.002 0.000 1.271 14 A CA -0.696 51.342 52.037 0.002 0.000 0.839 14 A CB 1.277 20.276 19.000 -0.001 0.000 1.381 14 A HN 0.926 nan 8.150 nan 0.000 0.468 15 S N -0.477 115.221 115.700 -0.004 0.000 2.543 15 S HA 0.615 5.084 4.470 -0.001 0.000 0.273 15 S C -3.162 171.432 174.600 -0.009 0.000 1.152 15 S CA -0.957 57.241 58.200 -0.003 0.000 0.910 15 S CB 1.490 64.687 63.200 -0.005 0.000 1.105 15 S HN 0.346 nan 8.310 nan 0.000 0.465 16 P HA 0.200 nan 4.420 nan 0.000 0.255 16 P C 0.827 178.116 177.300 -0.017 0.000 1.161 16 P CA 1.817 64.912 63.100 -0.008 0.000 0.768 16 P CB 0.010 31.709 31.700 -0.001 0.000 0.746 17 G N 1.906 110.689 108.800 -0.029 0.000 2.184 17 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.206 17 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.206 17 G C 0.188 175.062 174.900 -0.044 0.000 0.995 17 G CA -0.483 44.595 45.100 -0.036 0.000 0.651 17 G HN 0.509 nan 8.290 nan 0.000 0.511 18 E N 0.716 120.889 120.200 -0.045 0.000 2.392 18 E HA 0.264 4.614 4.350 -0.001 0.000 0.259 18 E C 0.546 177.106 176.600 -0.066 0.000 1.108 18 E CA -0.344 56.028 56.400 -0.048 0.000 0.916 18 E CB 0.581 30.257 29.700 -0.039 0.000 0.989 18 E HN 0.306 nan 8.360 nan 0.000 0.432 19 K N 1.879 122.241 120.400 -0.062 0.000 2.383 19 K HA 0.129 4.448 4.320 -0.001 0.000 0.286 19 K C -1.278 175.277 176.600 -0.076 0.000 1.051 19 K CA -0.126 56.117 56.287 -0.073 0.000 0.974 19 K CB 0.439 32.903 32.500 -0.059 0.000 0.968 19 K HN 0.141 nan 8.250 nan 0.000 0.475 20 V N 4.075 123.928 119.914 -0.101 0.000 2.483 20 V HA 0.303 4.423 4.120 -0.001 0.000 0.297 20 V C -0.744 175.281 176.094 -0.116 0.000 1.027 20 V CA -0.782 61.456 62.300 -0.103 0.000 0.855 20 V CB 1.780 33.530 31.823 -0.123 0.000 0.995 20 V HN 0.887 nan 8.190 nan 0.000 0.424 21 T N 5.985 120.485 114.554 -0.090 0.000 2.879 21 T HA 0.707 5.057 4.350 -0.001 0.000 0.290 21 T C -0.469 174.196 174.700 -0.059 0.000 0.993 21 T CA -0.297 61.750 62.100 -0.087 0.000 0.975 21 T CB 1.451 70.283 68.868 -0.061 0.000 0.981 21 T HN 0.650 nan 8.240 nan 0.000 0.439 22 I N -0.228 120.300 120.570 -0.070 0.000 2.509 22 I HA 0.805 4.975 4.170 -0.001 0.000 0.293 22 I C 0.104 176.302 176.117 0.135 0.000 1.020 22 I CA -0.915 60.397 61.300 0.021 0.000 1.088 22 I CB 2.059 40.074 38.000 0.025 0.000 1.267 22 I HN 0.531 nan 8.210 nan 0.000 0.430 23 S N 4.821 120.627 115.700 0.176 0.000 2.586 23 S HA 0.567 5.037 4.470 -0.001 0.000 0.274 23 S C -0.611 174.184 174.600 0.326 0.000 1.281 23 S CA -0.354 57.980 58.200 0.225 0.000 1.035 23 S CB 1.219 64.501 63.200 0.136 0.000 0.962 23 S HN 0.894 nan 8.310 nan 0.000 0.512 24 c N 4.093 122.896 118.600 0.340 0.000 2.620 24 c HA 0.724 5.293 4.570 -0.001 0.000 0.356 24 c C -0.628 173.585 174.090 0.205 0.000 1.082 24 c CA -0.352 56.109 56.329 0.221 0.000 1.293 24 c CB 0.005 42.559 42.510 0.073 0.000 1.836 24 c HN 0.862 nan 8.230 nan 0.000 0.453 25 S N 3.341 119.124 115.700 0.139 0.000 2.513 25 S HA 0.901 5.371 4.470 -0.001 0.000 0.299 25 S C -0.001 174.655 174.600 0.093 0.000 1.087 25 S CA -0.272 58.004 58.200 0.127 0.000 1.012 25 S CB 1.806 65.064 63.200 0.096 0.000 1.044 25 S HN 1.169 nan 8.310 nan 0.000 0.485 26 A N 1.444 124.323 122.820 0.098 0.000 2.261 26 A HA 0.753 5.073 4.320 -0.001 0.000 0.323 26 A C 0.733 178.349 177.584 0.054 0.000 1.107 26 A CA -0.487 51.591 52.037 0.070 0.000 0.883 26 A CB 0.654 19.702 19.000 0.081 0.000 1.251 26 A HN 0.733 nan 8.150 nan 0.000 0.502 27 R N -0.833 119.692 120.500 0.042 0.000 2.265 27 R HA 0.292 4.632 4.340 -0.001 0.000 0.194 27 R C -0.190 176.130 176.300 0.033 0.000 0.931 27 R CA 1.154 57.275 56.100 0.035 0.000 1.032 27 R CB 0.165 30.483 30.300 0.030 0.000 0.980 27 R HN 0.667 nan 8.270 nan 0.000 0.497 28 S N -2.115 113.607 115.700 0.037 0.000 2.671 28 S HA 0.254 4.723 4.470 -0.001 0.000 0.277 28 S C -1.302 173.324 174.600 0.043 0.000 1.165 28 S CA -0.761 57.460 58.200 0.034 0.000 0.822 28 S CB 1.677 64.895 63.200 0.031 0.000 1.150 28 S HN 0.041 nan 8.310 nan 0.000 0.479 29 S N 1.871 117.592 115.700 0.035 0.000 2.506 29 S HA 0.330 4.800 4.470 -0.001 0.000 0.291 29 S C -0.125 174.499 174.600 0.039 0.000 1.230 29 S CA -0.562 57.660 58.200 0.038 0.000 1.107 29 S CB -1.109 62.100 63.200 0.015 0.000 0.942 29 S HN 0.647 nan 8.310 nan 0.000 0.502 30 V N 3.630 123.584 119.914 0.066 0.000 2.630 30 V HA 0.612 4.731 4.120 -0.001 0.000 0.305 30 V C 0.892 176.977 176.094 -0.014 0.000 1.046 30 V CA -0.601 61.712 62.300 0.020 0.000 0.934 30 V CB 1.396 33.202 31.823 -0.029 0.000 1.003 30 V HN 0.744 nan 8.190 nan 0.000 0.451 31 S N 1.717 117.346 115.700 -0.119 0.000 2.327 31 S HA 0.234 4.704 4.470 -0.001 0.000 0.213 31 S C -0.123 174.121 174.600 -0.594 0.000 1.032 31 S CA 1.141 59.129 58.200 -0.354 0.000 0.960 31 S CB -0.282 62.681 63.200 -0.395 0.000 0.900 31 S HN 0.794 nan 8.310 nan 0.000 0.469 32 Y N -0.086 120.008 120.300 -0.343 0.000 2.425 32 Y HA 0.640 5.190 4.550 -0.001 0.000 0.344 32 Y C -0.390 175.228 175.900 -0.471 0.000 0.969 32 Y CA -1.029 56.848 58.100 -0.371 0.000 1.052 32 Y CB 1.275 39.468 38.460 -0.446 0.000 1.215 32 Y HN 0.056 nan 8.280 nan 0.000 0.451 33 M N 3.205 122.525 119.600 -0.467 0.000 2.336 33 M HA 0.488 4.968 4.480 -0.001 0.000 0.342 33 M C -1.937 174.104 176.300 -0.431 0.000 1.128 33 M CA -0.947 54.035 55.300 -0.530 0.000 1.016 33 M CB 0.577 32.715 32.600 -0.771 0.000 1.665 33 M HN 0.528 nan 8.290 nan 0.000 0.445 34 Y N 2.414 122.585 120.300 -0.216 0.000 2.468 34 Y HA 0.633 5.183 4.550 -0.001 0.000 0.342 34 Y C -1.324 174.387 175.900 -0.316 0.000 1.021 34 Y CA -0.212 57.826 58.100 -0.104 0.000 1.079 34 Y CB 1.493 39.919 38.460 -0.055 0.000 1.226 34 Y HN 0.663 nan 8.280 nan 0.000 0.460 35 W N 2.046 123.350 121.300 0.006 0.000 2.739 35 W HA 0.574 5.234 4.660 -0.001 0.000 0.331 35 W C -1.711 174.794 176.519 -0.023 0.000 1.049 35 W CA -0.999 56.403 57.345 0.095 0.000 1.234 35 W CB 1.054 30.643 29.460 0.215 0.000 1.404 35 W HN 0.316 nan 8.180 nan 0.000 0.477 36 Y N 1.576 122.227 120.300 0.584 0.000 2.364 36 Y HA 0.350 4.900 4.550 -0.001 0.000 0.340 36 Y C 0.257 176.331 175.900 0.289 0.000 0.975 36 Y CA -1.227 57.129 58.100 0.427 0.000 1.089 36 Y CB 1.773 40.430 38.460 0.328 0.000 1.192 36 Y HN 0.299 nan 8.280 nan 0.000 0.454 37 Q N 3.204 123.105 119.800 0.168 0.000 2.241 37 Q HA 0.323 4.663 4.340 -0.001 0.000 0.254 37 Q C -1.256 174.607 176.000 -0.228 0.000 0.917 37 Q CA -0.717 54.837 55.803 -0.416 0.000 0.919 37 Q CB 1.377 29.452 28.738 -1.105 0.000 1.237 37 Q HN 0.798 nan 8.270 nan 0.000 0.434 38 Q N 3.767 123.392 119.800 -0.291 0.000 2.337 38 Q HA 0.258 4.598 4.340 -0.001 0.000 0.260 38 Q C -1.189 174.701 176.000 -0.184 0.000 0.982 38 Q CA -0.698 55.025 55.803 -0.133 0.000 0.734 38 Q CB 1.143 29.910 28.738 0.047 0.000 1.272 38 Q HN 0.456 nan 8.270 nan 0.000 0.461 39 K N 1.298 121.599 120.400 -0.166 0.000 2.319 39 K HA 0.161 4.480 4.320 -0.001 0.000 0.265 39 K C -0.241 176.316 176.600 -0.072 0.000 1.000 39 K CA -0.074 56.139 56.287 -0.124 0.000 0.943 39 K CB 0.838 33.282 32.500 -0.093 0.000 0.950 39 K HN 0.580 nan 8.250 nan 0.000 0.485 40 S N 1.341 117.008 115.700 -0.054 0.000 2.611 40 S HA 0.169 4.639 4.470 -0.001 0.000 0.317 40 S C 1.241 175.824 174.600 -0.027 0.000 1.208 40 S CA 0.575 58.755 58.200 -0.033 0.000 1.217 40 S CB -0.331 62.855 63.200 -0.024 0.000 1.085 40 S HN 0.866 nan 8.310 nan 0.000 0.529 41 G N 2.909 111.693 108.800 -0.027 0.000 2.493 41 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.206 41 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.206 41 G C 0.428 175.308 174.900 -0.033 0.000 1.109 41 G CA -0.108 44.976 45.100 -0.026 0.000 0.689 41 G HN 1.071 nan 8.290 nan 0.000 0.516 42 S N 1.049 116.729 115.700 -0.034 0.000 2.626 42 S HA 0.618 5.088 4.470 -0.001 0.000 0.257 42 S C 0.915 175.487 174.600 -0.046 0.000 1.288 42 S CA 0.834 59.013 58.200 -0.034 0.000 0.980 42 S CB 1.181 64.365 63.200 -0.027 0.000 0.975 42 S HN 2.090 nan 8.310 nan 0.000 0.577 43 S N 0.502 116.175 115.700 -0.044 0.000 2.593 43 S HA 0.420 4.889 4.470 -0.001 0.000 0.269 43 S C -2.732 171.839 174.600 -0.049 0.000 1.334 43 S CA -0.993 57.170 58.200 -0.061 0.000 1.015 43 S CB -0.500 62.669 63.200 -0.051 0.000 0.912 43 S HN 0.610 nan 8.310 nan 0.000 0.541 44 P HA 0.387 nan 4.420 nan 0.000 0.270 44 P C -0.905 176.450 177.300 0.092 0.000 1.223 44 P CA -0.367 62.724 63.100 -0.014 0.000 0.785 44 P CB 0.323 31.937 31.700 -0.144 0.000 0.923 45 K N 1.653 122.182 120.400 0.215 0.000 2.385 45 K HA 0.503 4.823 4.320 -0.001 0.000 0.248 45 K C -2.560 174.324 176.600 0.474 0.000 0.955 45 K CA -2.197 54.265 56.287 0.292 0.000 0.816 45 K CB 0.713 33.364 32.500 0.253 0.000 1.250 45 K HN 0.267 nan 8.250 nan 0.000 0.434 46 P HA -0.053 nan 4.420 nan 0.000 0.271 46 P C -0.357 177.179 177.300 0.393 0.000 1.226 46 P CA 0.032 63.322 63.100 0.317 0.000 0.765 46 P CB 0.590 32.421 31.700 0.219 0.000 0.835 47 W N 4.340 125.686 121.300 0.077 0.000 3.412 47 W HA 0.270 4.930 4.660 -0.001 0.000 0.236 47 W C -0.154 176.407 176.519 0.069 0.000 1.030 47 W CA 0.088 57.465 57.345 0.053 0.000 1.850 47 W CB 0.657 30.157 29.460 0.067 0.000 0.979 47 W HN 0.123 nan 8.180 nan 0.000 0.716 48 I N 1.613 122.350 120.570 0.279 0.000 2.466 48 I HA 0.178 4.348 4.170 -0.001 0.000 0.289 48 I C -1.122 175.151 176.117 0.260 0.000 1.026 48 I CA -1.186 60.219 61.300 0.175 0.000 1.078 48 I CB 1.805 39.894 38.000 0.149 0.000 1.249 48 I HN -0.138 nan 8.210 nan 0.000 0.429 49 Y N 3.791 124.151 120.300 0.099 0.000 2.377 49 Y HA 0.702 5.252 4.550 -0.001 0.000 0.339 49 Y C 0.237 176.093 175.900 -0.074 0.000 1.011 49 Y CA -1.675 56.504 58.100 0.131 0.000 1.093 49 Y CB 1.087 39.687 38.460 0.233 0.000 1.201 49 Y HN 0.569 nan 8.280 nan 0.000 0.455 50 R N 3.593 123.823 120.500 -0.451 0.000 3.079 50 R HA -0.230 4.109 4.340 -0.001 0.000 0.254 50 R C 0.481 176.688 176.300 -0.155 0.000 0.900 50 R CA 0.973 56.846 56.100 -0.377 0.000 0.641 50 R CB -2.030 28.168 30.300 -0.170 0.000 1.307 50 R HN 1.202 nan 8.270 nan 0.000 0.477 51 T N -3.325 111.157 114.554 -0.120 0.000 12.532 51 T HA -0.391 3.959 4.350 -0.001 0.000 0.419 51 T C 1.066 175.798 174.700 0.053 0.000 1.444 51 T CA 2.384 64.537 62.100 0.089 0.000 2.384 51 T CB -1.101 67.864 68.868 0.163 0.000 2.842 51 T HN 0.799 nan 8.240 nan 0.000 0.787 52 S N 0.899 116.569 115.700 -0.050 0.000 2.632 52 S HA 0.351 4.821 4.470 -0.001 0.000 0.237 52 S C 0.065 174.566 174.600 -0.165 0.000 1.037 52 S CA -0.312 57.840 58.200 -0.079 0.000 1.009 52 S CB 0.245 63.414 63.200 -0.051 0.000 0.974 52 S HN 0.615 nan 8.310 nan 0.000 0.544 53 N N 2.212 120.721 118.700 -0.318 0.000 2.458 53 N HA 0.459 5.199 4.740 -0.001 0.000 0.270 53 N C -0.963 174.310 175.510 -0.395 0.000 1.102 53 N CA -0.229 52.536 53.050 -0.476 0.000 0.967 53 N CB 0.753 38.649 38.487 -0.984 0.000 1.078 53 N HN 0.296 nan 8.380 nan 0.000 0.471 54 L N 1.866 122.964 121.223 -0.209 0.000 2.331 54 L HA 0.436 4.776 4.340 -0.001 0.000 0.278 54 L C 1.071 177.922 176.870 -0.031 0.000 1.106 54 L CA -0.643 54.107 54.840 -0.150 0.000 0.824 54 L CB 0.710 42.687 42.059 -0.137 0.000 1.142 54 L HN 0.592 nan 8.230 nan 0.000 0.443 55 A N 2.494 125.280 122.820 -0.056 0.000 2.262 55 A HA 0.171 4.491 4.320 -0.001 0.000 0.273 55 A C 0.540 178.101 177.584 -0.038 0.000 1.202 55 A CA -0.253 51.825 52.037 0.068 0.000 0.811 55 A CB 0.246 19.268 19.000 0.036 0.000 1.159 55 A HN 0.658 nan 8.150 nan 0.000 0.505 56 S N -0.552 115.139 115.700 -0.015 0.000 2.507 56 S HA 0.395 4.864 4.470 -0.001 0.000 0.299 56 S C 1.181 175.746 174.600 -0.059 0.000 1.214 56 S CA 0.819 59.005 58.200 -0.023 0.000 1.137 56 S CB -1.131 62.067 63.200 -0.003 0.000 1.009 56 S HN 2.482 nan 8.310 nan 0.000 0.512 57 G N 3.179 111.940 108.800 -0.066 0.000 2.143 57 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.249 57 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.249 57 G C 0.114 174.931 174.900 -0.137 0.000 0.981 57 G CA 0.022 45.087 45.100 -0.058 0.000 0.665 57 G HN 1.001 nan 8.290 nan 0.000 0.528 58 V N 2.129 121.856 119.914 -0.311 0.000 2.521 58 V HA 0.325 4.445 4.120 -0.001 0.000 0.286 58 V C -0.926 175.051 176.094 -0.195 0.000 1.034 58 V CA -1.005 60.936 62.300 -0.599 0.000 1.045 58 V CB 0.951 32.139 31.823 -1.059 0.000 0.974 58 V HN 0.191 nan 8.190 nan 0.000 0.480 59 P HA 0.013 nan 4.420 nan 0.000 0.264 59 P C 0.608 178.036 177.300 0.212 0.000 1.179 59 P CA 0.221 63.457 63.100 0.227 0.000 0.763 59 P CB 0.577 32.559 31.700 0.470 0.000 0.806 60 A N 3.573 126.449 122.820 0.094 0.000 2.125 60 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 60 A C 1.858 179.448 177.584 0.010 0.000 1.156 60 A CA 1.280 53.341 52.037 0.040 0.000 0.671 60 A CB -0.613 18.394 19.000 0.011 0.000 0.794 60 A HN 0.430 nan 8.150 nan 0.000 0.459 61 R N -1.131 119.346 120.500 -0.039 0.000 2.189 61 R HA 0.070 4.409 4.340 -0.001 0.000 0.223 61 R C -0.296 175.829 176.300 -0.293 0.000 1.092 61 R CA 0.441 56.412 56.100 -0.216 0.000 0.989 61 R CB -0.452 29.629 30.300 -0.365 0.000 0.876 61 R HN 0.513 nan 8.270 nan 0.000 0.457 62 F N 0.041 119.978 119.950 -0.022 0.000 2.371 62 F HA 0.376 4.902 4.527 -0.001 0.000 0.329 62 F C 0.824 176.565 175.800 -0.097 0.000 1.107 62 F CA -0.358 57.616 58.000 -0.042 0.000 1.137 62 F CB 1.319 40.321 39.000 0.004 0.000 1.214 62 F HN -0.093 nan 8.300 nan 0.000 0.536 63 S N 0.128 115.866 115.700 0.064 0.000 2.615 63 S HA 0.839 5.309 4.470 -0.001 0.000 0.269 63 S C -0.889 173.648 174.600 -0.105 0.000 1.161 63 S CA -0.843 57.336 58.200 -0.034 0.000 0.817 63 S CB 1.549 64.718 63.200 -0.052 0.000 1.131 63 S HN 1.008 nan 8.310 nan 0.000 0.467 64 G N 0.396 109.138 108.800 -0.098 0.000 2.730 64 G HA2 0.568 4.527 3.960 -0.001 0.000 0.291 64 G HA3 0.568 4.527 3.960 -0.001 0.000 0.291 64 G C -1.185 173.707 174.900 -0.014 0.000 1.456 64 G CA -0.596 44.447 45.100 -0.095 0.000 0.996 64 G HN 0.734 nan 8.290 nan 0.000 0.528 65 S N 0.585 116.277 115.700 -0.013 0.000 2.733 65 S HA 0.866 5.335 4.470 -0.001 0.000 0.307 65 S C 0.179 174.757 174.600 -0.038 0.000 1.127 65 S CA -0.419 57.767 58.200 -0.024 0.000 1.097 65 S CB 1.469 64.638 63.200 -0.051 0.000 1.003 65 S HN 1.335 nan 8.310 nan 0.000 0.477 66 G N 1.301 110.037 108.800 -0.106 0.000 2.579 66 G HA2 0.652 4.611 3.960 -0.001 0.000 0.292 66 G HA3 0.652 4.611 3.960 -0.001 0.000 0.292 66 G C -1.359 173.072 174.900 -0.782 0.000 1.484 66 G CA -0.608 44.228 45.100 -0.440 0.000 0.813 66 G HN 0.936 nan 8.290 nan 0.000 0.515 67 S N -0.883 114.250 115.700 -0.945 0.000 2.543 67 S HA 0.869 5.339 4.470 -0.001 0.000 0.274 67 S C 0.633 174.966 174.600 -0.446 0.000 1.149 67 S CA 0.439 58.247 58.200 -0.653 0.000 0.866 67 S CB 1.472 64.500 63.200 -0.288 0.000 1.111 67 S HN 2.829 nan 8.310 nan 0.000 0.457 68 G N 2.002 110.709 108.800 -0.155 0.000 3.594 68 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.285 68 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.285 68 G C 0.651 175.603 174.900 0.087 0.000 1.551 68 G CA 1.122 46.206 45.100 -0.027 0.000 1.061 68 G HN 2.224 nan 8.290 nan 0.000 0.624 69 T N -1.686 112.888 114.554 0.033 0.000 3.170 69 T HA 0.620 4.970 4.350 -0.001 0.000 0.288 69 T C 0.229 174.992 174.700 0.103 0.000 0.992 69 T CA 1.208 63.365 62.100 0.095 0.000 0.909 69 T CB 0.253 69.151 68.868 0.051 0.000 1.133 69 T HN 2.006 nan 8.240 nan 0.000 0.530 70 S N 0.371 116.087 115.700 0.028 0.000 2.614 70 S HA 0.734 5.204 4.470 -0.001 0.000 0.275 70 S C -1.770 172.773 174.600 -0.095 0.000 1.161 70 S CA -0.788 57.440 58.200 0.047 0.000 0.969 70 S CB 1.259 64.457 63.200 -0.005 0.000 1.059 70 S HN 0.246 nan 8.310 nan 0.000 0.482 71 Y N 1.257 121.639 120.300 0.137 0.000 2.477 71 Y HA 0.730 5.280 4.550 -0.001 0.000 0.347 71 Y C 0.327 176.429 175.900 0.336 0.000 0.981 71 Y CA -0.501 57.737 58.100 0.231 0.000 1.033 71 Y CB 2.591 41.228 38.460 0.295 0.000 1.245 71 Y HN 0.973 nan 8.280 nan 0.000 0.455 72 S N 3.228 119.129 115.700 0.335 0.000 2.566 72 S HA 0.816 5.286 4.470 -0.001 0.000 0.298 72 S C -1.621 172.838 174.600 -0.235 0.000 1.083 72 S CA -0.801 57.457 58.200 0.097 0.000 0.978 72 S CB 1.748 64.950 63.200 0.004 0.000 1.073 72 S HN 0.750 nan 8.310 nan 0.000 0.491 73 L N 2.253 123.155 121.223 -0.535 0.000 2.356 73 L HA 0.693 5.032 4.340 -0.001 0.000 0.277 73 L C -1.067 175.603 176.870 -0.333 0.000 0.996 73 L CA -0.133 54.293 54.840 -0.689 0.000 0.822 73 L CB 1.979 43.304 42.059 -1.222 0.000 1.256 73 L HN 0.946 nan 8.230 nan 0.000 0.413 74 T N 5.372 119.800 114.554 -0.210 0.000 2.856 74 T HA 0.602 4.952 4.350 -0.001 0.000 0.283 74 T C -0.342 174.258 174.700 -0.167 0.000 1.008 74 T CA -0.344 61.661 62.100 -0.157 0.000 0.997 74 T CB 1.668 70.462 68.868 -0.125 0.000 0.992 74 T HN 0.400 nan 8.240 nan 0.000 0.454 75 I N 2.444 122.881 120.570 -0.222 0.000 2.420 75 I HA 0.206 4.376 4.170 -0.001 0.000 0.282 75 I C 1.386 177.359 176.117 -0.240 0.000 1.019 75 I CA -0.713 60.375 61.300 -0.353 0.000 1.130 75 I CB 1.830 39.580 38.000 -0.416 0.000 1.262 75 I HN 0.802 nan 8.210 nan 0.000 0.454 76 S N 2.724 118.292 115.700 -0.220 0.000 2.387 76 S HA -0.059 4.411 4.470 -0.001 0.000 0.226 76 S C 1.009 175.529 174.600 -0.132 0.000 1.026 76 S CA 0.424 58.537 58.200 -0.146 0.000 0.972 76 S CB 0.072 63.201 63.200 -0.117 0.000 0.814 76 S HN 0.560 nan 8.310 nan 0.000 0.477 77 S N 1.168 116.770 115.700 -0.163 0.000 2.669 77 S HA 0.593 5.063 4.470 -0.001 0.000 0.315 77 S C -0.580 173.937 174.600 -0.138 0.000 1.106 77 S CA -0.765 57.362 58.200 -0.121 0.000 1.107 77 S CB 0.485 63.631 63.200 -0.089 0.000 0.990 77 S HN 0.452 nan 8.310 nan 0.000 0.471 78 M N 4.897 124.436 119.600 -0.102 0.000 2.238 78 M HA 0.397 4.876 4.480 -0.001 0.000 0.350 78 M C -0.262 176.019 176.300 -0.032 0.000 1.321 78 M CA 1.041 56.297 55.300 -0.073 0.000 1.097 78 M CB 0.222 32.793 32.600 -0.048 0.000 1.713 78 M HN 0.562 nan 8.290 nan 0.000 0.455 79 E N 2.775 122.976 120.200 0.000 0.000 2.393 79 E HA 0.514 4.864 4.350 -0.001 0.000 0.273 79 E C -0.022 176.615 176.600 0.061 0.000 0.918 79 E CA 0.002 56.422 56.400 0.033 0.000 0.773 79 E CB 1.892 31.621 29.700 0.048 0.000 1.275 79 E HN 0.781 nan 8.360 nan 0.000 0.451 80 A N 1.529 124.382 122.820 0.055 0.000 2.019 80 A HA -0.168 4.152 4.320 -0.001 0.000 0.219 80 A C 1.222 178.851 177.584 0.075 0.000 1.164 80 A CA 1.463 53.534 52.037 0.056 0.000 0.644 80 A CB -0.310 18.715 19.000 0.042 0.000 0.805 80 A HN 0.520 nan 8.150 nan 0.000 0.449 81 E N -0.197 120.062 120.200 0.097 0.000 2.382 81 E HA -0.031 4.318 4.350 -0.001 0.000 0.190 81 E C -0.557 176.149 176.600 0.176 0.000 1.125 81 E CA 0.474 56.947 56.400 0.121 0.000 0.929 81 E CB -0.145 29.635 29.700 0.134 0.000 1.053 81 E HN 0.513 nan 8.360 nan 0.000 0.475 82 D N 0.658 121.168 120.400 0.184 0.000 2.498 82 D HA 0.129 4.768 4.640 -0.001 0.000 0.223 82 D C 0.200 176.635 176.300 0.225 0.000 1.125 82 D CA 0.009 54.181 54.000 0.286 0.000 0.835 82 D CB 0.623 41.635 40.800 0.353 0.000 1.086 82 D HN 0.237 nan 8.370 nan 0.000 0.510 83 A N 1.208 124.104 122.820 0.126 0.000 2.541 83 A HA 0.521 4.841 4.320 -0.001 0.000 0.293 83 A C 0.373 177.967 177.584 0.016 0.000 1.307 83 A CA 0.427 52.519 52.037 0.091 0.000 0.978 83 A CB -0.442 18.591 19.000 0.055 0.000 1.111 83 A HN 0.171 nan 8.150 nan 0.000 0.535 84 A N 2.224 125.040 122.820 -0.006 0.000 2.557 84 A HA 0.817 5.136 4.320 -0.001 0.000 0.292 84 A C -0.166 177.249 177.584 -0.282 0.000 1.139 84 A CA -0.522 51.373 52.037 -0.237 0.000 0.665 84 A CB 0.532 19.227 19.000 -0.508 0.000 1.285 84 A HN 0.654 nan 8.150 nan 0.000 0.433 85 T N 1.227 115.578 114.554 -0.339 0.000 2.767 85 T HA 0.566 4.916 4.350 -0.001 0.000 0.288 85 T C -1.300 173.158 174.700 -0.403 0.000 0.963 85 T CA 0.473 62.419 62.100 -0.256 0.000 1.019 85 T CB -0.055 68.733 68.868 -0.134 0.000 0.923 85 T HN 0.326 nan 8.240 nan 0.000 0.468 86 Y N 1.965 122.175 120.300 -0.150 0.000 2.335 86 Y HA 0.512 5.062 4.550 -0.001 0.000 0.338 86 Y C -0.410 175.463 175.900 -0.046 0.000 0.977 86 Y CA -1.039 57.071 58.100 0.017 0.000 1.114 86 Y CB 1.074 39.608 38.460 0.125 0.000 1.182 86 Y HN 0.588 nan 8.280 nan 0.000 0.463 87 Y N 1.830 122.389 120.300 0.432 0.000 2.429 87 Y HA 0.565 5.114 4.550 -0.001 0.000 0.342 87 Y C 0.029 176.110 175.900 0.302 0.000 1.004 87 Y CA -1.308 57.002 58.100 0.349 0.000 1.075 87 Y CB 1.515 40.159 38.460 0.306 0.000 1.214 87 Y HN 0.723 nan 8.280 nan 0.000 0.455 88 c N 2.102 120.782 118.600 0.134 0.000 2.411 88 c HA 0.820 5.390 4.570 -0.001 0.000 0.330 88 c C -0.767 173.272 174.090 -0.084 0.000 1.224 88 c CA -0.607 55.459 56.329 -0.439 0.000 1.770 88 c CB 1.186 43.023 42.510 -1.121 0.000 2.297 88 c HN 0.892 nan 8.230 nan 0.000 0.507 89 Q N 1.822 121.532 119.800 -0.150 0.000 2.345 89 Q HA 0.556 4.896 4.340 -0.001 0.000 0.275 89 Q C -1.373 174.585 176.000 -0.070 0.000 1.063 89 Q CA -0.073 55.648 55.803 -0.136 0.000 0.819 89 Q CB 2.493 31.151 28.738 -0.133 0.000 1.356 89 Q HN 0.996 nan 8.270 nan 0.000 0.418 90 Q N 1.542 121.276 119.800 -0.111 0.000 2.378 90 Q HA 0.465 4.804 4.340 -0.001 0.000 0.276 90 Q C -0.718 175.284 176.000 0.005 0.000 1.083 90 Q CA -0.264 55.539 55.803 0.001 0.000 0.856 90 Q CB 1.003 29.698 28.738 -0.072 0.000 1.383 90 Q HN 0.752 nan 8.270 nan 0.000 0.458 91 Y N -2.913 117.392 120.300 0.008 0.000 2.532 91 Y HA 0.387 4.936 4.550 -0.001 0.000 0.282 91 Y C 0.746 176.620 175.900 -0.044 0.000 1.013 91 Y CA -0.115 57.914 58.100 -0.118 0.000 1.159 91 Y CB -0.194 38.111 38.460 -0.259 0.000 1.393 91 Y HN 0.756 nan 8.280 nan 0.000 0.580 92 H N 1.151 120.051 119.070 -0.283 0.000 2.541 92 H HA 0.077 4.633 4.556 -0.001 0.000 0.289 92 H C 0.298 175.656 175.328 0.050 0.000 1.054 92 H CA 1.598 57.586 56.048 -0.101 0.000 1.250 92 H CB 0.222 29.926 29.762 -0.096 0.000 1.369 92 H HN 0.231 nan 8.280 nan 0.000 0.578 93 S N 0.231 116.012 115.700 0.136 0.000 2.601 93 S HA 0.129 4.599 4.470 -0.001 0.000 0.312 93 S C -0.875 173.810 174.600 0.142 0.000 1.107 93 S CA -0.807 57.473 58.200 0.133 0.000 1.129 93 S CB -0.288 62.966 63.200 0.090 0.000 0.982 93 S HN 0.344 nan 8.310 nan 0.000 0.469 94 Y N 7.215 127.548 120.300 0.055 0.000 2.810 94 Y HA 0.211 4.761 4.550 -0.001 0.000 0.332 94 Y C -1.798 174.117 175.900 0.024 0.000 1.243 94 Y CA -0.411 57.711 58.100 0.037 0.000 1.537 94 Y CB 0.533 39.010 38.460 0.029 0.000 1.265 94 Y HN 0.477 nan 8.280 nan 0.000 0.572 95 P HA 0.255 nan 4.420 nan 0.000 0.280 95 P C -2.903 174.205 177.300 -0.320 0.000 1.272 95 P CA -2.162 60.493 63.100 -0.742 0.000 0.819 95 P CB 0.670 31.979 31.700 -0.653 0.000 1.122 96 P HA 0.069 nan 4.420 nan 0.000 0.267 96 P C -0.370 176.769 177.300 -0.267 0.000 1.209 96 P CA 0.526 63.488 63.100 -0.229 0.000 0.763 96 P CB -0.116 31.430 31.700 -0.257 0.000 0.816 97 T N 0.910 115.299 114.554 -0.276 0.000 2.861 97 T HA 0.653 5.002 4.350 -0.001 0.000 0.287 97 T C -0.327 174.204 174.700 -0.281 0.000 1.003 97 T CA -0.603 61.385 62.100 -0.187 0.000 0.977 97 T CB 0.689 69.511 68.868 -0.077 0.000 0.996 97 T HN 0.028 nan 8.240 nan 0.000 0.448 98 F N 0.747 120.689 119.950 -0.013 0.000 2.457 98 F HA 0.736 5.263 4.527 -0.001 0.000 0.330 98 F C 1.334 177.159 175.800 0.042 0.000 1.069 98 F CA -0.478 57.532 58.000 0.018 0.000 1.009 98 F CB 1.105 40.093 39.000 -0.019 0.000 1.276 98 F HN 0.943 nan 8.300 nan 0.000 0.492 99 G N -0.526 108.461 108.800 0.313 0.000 2.511 99 G HA2 0.428 4.387 3.960 -0.001 0.000 0.316 99 G HA3 0.428 4.387 3.960 -0.001 0.000 0.316 99 G C 0.791 175.859 174.900 0.279 0.000 1.210 99 G CA -0.311 44.918 45.100 0.215 0.000 0.969 99 G HN 0.849 nan 8.290 nan 0.000 0.492 100 G N -1.175 107.731 108.800 0.177 0.000 2.404 100 G HA2 0.431 4.391 3.960 -0.001 0.000 0.215 100 G HA3 0.431 4.391 3.960 -0.001 0.000 0.215 100 G C 0.893 175.871 174.900 0.130 0.000 1.174 100 G CA 1.197 46.391 45.100 0.156 0.000 0.780 100 G HN 1.958 nan 8.290 nan 0.000 0.537 101 G N -2.919 105.873 108.800 -0.013 0.000 2.317 101 G HA2 0.414 4.373 3.960 -0.001 0.000 0.445 101 G HA3 0.414 4.373 3.960 -0.001 0.000 0.445 101 G C -1.040 173.782 174.900 -0.131 0.000 1.486 101 G CA -0.224 44.687 45.100 -0.314 0.000 0.991 101 G HN 0.618 nan 8.290 nan 0.000 0.660 102 T N 1.252 115.726 114.554 -0.134 0.000 2.991 102 T HA 0.590 4.939 4.350 -0.001 0.000 0.303 102 T C -0.261 174.461 174.700 0.037 0.000 1.015 102 T CA -0.686 61.421 62.100 0.012 0.000 1.007 102 T CB 1.834 70.765 68.868 0.105 0.000 1.034 102 T HN 0.607 nan 8.240 nan 0.000 0.446 103 K N 2.062 122.480 120.400 0.032 0.000 2.156 103 K HA 0.713 5.032 4.320 -0.001 0.000 0.254 103 K C -1.160 175.485 176.600 0.075 0.000 0.950 103 K CA -0.907 55.405 56.287 0.042 0.000 0.849 103 K CB 1.429 33.934 32.500 0.008 0.000 1.100 103 K HN 0.266 nan 8.250 nan 0.000 0.434 104 L N 2.566 123.844 121.223 0.091 0.000 2.343 104 L HA 0.312 4.651 4.340 -0.001 0.000 0.278 104 L C -0.139 176.762 176.870 0.051 0.000 0.996 104 L CA -0.251 54.639 54.840 0.084 0.000 0.831 104 L CB 1.480 43.620 42.059 0.135 0.000 1.232 104 L HN 0.524 nan 8.230 nan 0.000 0.413 105 E N 1.872 122.093 120.200 0.036 0.000 2.281 105 E HA 0.469 4.819 4.350 -0.001 0.000 0.257 105 E C -0.491 176.122 176.600 0.021 0.000 0.971 105 E CA -0.945 55.469 56.400 0.024 0.000 0.839 105 E CB 2.848 32.558 29.700 0.018 0.000 1.238 105 E HN 0.417 nan 8.360 nan 0.000 0.412 106 I N 0.000 120.580 120.570 0.016 0.000 2.984 106 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 106 I CA 0.000 61.309 61.300 0.014 0.000 1.566 106 I CB 0.000 38.007 38.000 0.012 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494