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 1nr4_1_E DATA FIRST_RESID 3 DATA SEQUENCE GTNVGREccL EYFKGAIPLR KLKTWYQTSE DcSRDAIVFV TVQGRAIcSD DATA SEQUENCE PNNKRVKNAV KYLQSLERS 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.000 3 G HA3 0.000 3.959 3.960 -0.001 0.000 0.000 3 G C 0.000 174.898 174.900 -0.003 0.000 0.000 3 G CA 0.000 45.097 45.100 -0.005 0.000 0.000 4 T N -3.377 111.173 114.554 -0.005 0.000 2.838 4 T HA 0.409 4.759 4.350 -0.001 0.000 0.292 4 T C 0.783 175.481 174.700 -0.003 0.000 1.113 4 T CA -0.635 61.463 62.100 -0.004 0.000 1.008 4 T CB 1.566 70.430 68.868 -0.005 0.000 1.259 4 T HN -0.159 nan 8.240 nan 0.000 0.520 5 N N -0.125 118.574 118.700 -0.002 0.000 2.348 5 N HA -0.043 4.697 4.740 -0.001 0.000 0.185 5 N C 0.478 175.986 175.510 -0.004 0.000 1.019 5 N CA 0.578 53.627 53.050 -0.001 0.000 0.880 5 N CB -0.170 38.317 38.487 -0.000 0.000 0.965 5 N HN 0.433 nan 8.380 nan 0.000 0.437 6 V N 1.226 121.136 119.914 -0.007 0.000 2.425 6 V HA 0.134 4.253 4.120 -0.001 0.000 0.276 6 V C 1.385 177.470 176.094 -0.014 0.000 1.017 6 V CA 0.637 62.931 62.300 -0.009 0.000 1.062 6 V CB 0.147 31.964 31.823 -0.010 0.000 0.997 6 V HN 0.538 nan 8.190 nan 0.000 0.476 7 G N 4.292 113.083 108.800 -0.014 0.000 2.162 7 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.260 7 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.260 7 G C 0.435 175.323 174.900 -0.020 0.000 0.976 7 G CA 0.387 45.474 45.100 -0.021 0.000 0.655 7 G HN 0.726 nan 8.290 nan 0.000 0.533 8 R N 0.560 121.055 120.500 -0.008 0.000 2.340 8 R HA 0.510 4.849 4.340 -0.001 0.000 0.300 8 R C -0.388 175.922 176.300 0.016 0.000 1.069 8 R CA -0.344 55.758 56.100 0.002 0.000 0.984 8 R CB 0.462 30.767 30.300 0.008 0.000 1.003 8 R HN 0.191 nan 8.270 nan 0.000 0.459 9 E N 3.199 123.420 120.200 0.036 0.000 2.151 9 E HA 0.290 4.640 4.350 -0.001 0.000 0.275 9 E C -1.468 175.183 176.600 0.085 0.000 0.936 9 E CA -0.402 56.039 56.400 0.067 0.000 0.777 9 E CB 1.158 30.920 29.700 0.104 0.000 1.108 9 E HN 0.575 nan 8.360 nan 0.000 0.401 10 c N 3.174 121.808 118.600 0.057 0.000 2.707 10 c HA 0.476 5.046 4.570 -0.001 0.000 0.313 10 c C -0.395 173.709 174.090 0.022 0.000 1.209 10 c CA -0.923 55.430 56.329 0.040 0.000 1.635 10 c CB 1.136 43.656 42.510 0.017 0.000 2.206 10 c HN 0.776 nan 8.230 nan 0.000 0.485 11 c N 2.581 121.182 118.600 0.000 0.000 2.322 11 c HA 0.185 4.754 4.570 -0.001 0.000 0.343 11 c C 1.663 175.692 174.090 -0.103 0.000 1.190 11 c CA -0.183 56.122 56.329 -0.039 0.000 1.704 11 c CB -1.245 41.247 42.510 -0.030 0.000 2.293 11 c HN 0.927 nan 8.230 nan 0.000 0.523 12 L N 2.895 124.071 121.223 -0.079 0.000 2.095 12 L HA 0.128 4.467 4.340 -0.001 0.000 0.204 12 L C 0.745 177.520 176.870 -0.158 0.000 1.080 12 L CA 2.134 56.917 54.840 -0.096 0.000 0.759 12 L CB -0.006 42.025 42.059 -0.048 0.000 0.914 12 L HN 0.621 nan 8.230 nan 0.000 0.439 13 E N -1.571 118.543 120.200 -0.144 0.000 2.331 13 E HA 0.227 4.576 4.350 -0.001 0.000 0.275 13 E C -1.499 175.050 176.600 -0.086 0.000 0.895 13 E CA -0.608 55.693 56.400 -0.164 0.000 0.753 13 E CB 1.002 30.674 29.700 -0.046 0.000 1.216 13 E HN 0.019 nan 8.360 nan 0.000 0.434 14 Y N 0.857 121.190 120.300 0.056 0.000 2.359 14 Y HA 0.108 4.657 4.550 -0.001 0.000 0.330 14 Y C 0.885 176.856 175.900 0.119 0.000 1.143 14 Y CA -0.806 57.343 58.100 0.082 0.000 1.318 14 Y CB 0.496 38.984 38.460 0.046 0.000 1.234 14 Y HN 0.450 nan 8.280 nan 0.000 0.522 15 F N 4.303 124.378 119.950 0.207 0.000 2.572 15 F HA 0.197 4.723 4.527 -0.001 0.000 0.370 15 F C -0.522 175.348 175.800 0.116 0.000 1.103 15 F CA -0.608 57.471 58.000 0.131 0.000 1.286 15 F CB 0.249 39.319 39.000 0.118 0.000 1.105 15 F HN 0.374 nan 8.300 nan 0.000 0.583 16 K N 4.130 124.088 120.400 -0.737 0.000 2.324 16 K HA 0.726 5.046 4.320 -0.001 0.000 0.253 16 K C -0.275 175.661 176.600 -1.107 0.000 0.932 16 K CA -0.397 55.489 56.287 -0.667 0.000 0.799 16 K CB 1.726 34.072 32.500 -0.257 0.000 1.154 16 K HN 1.072 nan 8.250 nan 0.000 0.425 17 G N 0.853 109.194 108.800 -0.765 0.000 2.381 17 G HA2 0.183 4.143 3.960 -0.001 0.000 0.672 17 G HA3 0.183 4.143 3.960 -0.001 0.000 0.672 17 G C -1.237 173.514 174.900 -0.247 0.000 1.324 17 G CA -0.671 44.136 45.100 -0.489 0.000 0.975 17 G HN 0.683 nan 8.290 nan 0.000 0.593 18 A N -0.275 122.538 122.820 -0.012 0.000 2.548 18 A HA 0.521 4.840 4.320 -0.001 0.000 0.247 18 A C 0.762 178.465 177.584 0.198 0.000 1.067 18 A CA 0.376 52.449 52.037 0.060 0.000 0.757 18 A CB -0.294 18.727 19.000 0.036 0.000 0.996 18 A HN 1.125 nan 8.150 nan 0.000 0.504 19 I N 4.925 125.559 120.570 0.107 0.000 2.396 19 I HA 0.210 4.379 4.170 -0.001 0.000 0.289 19 I C -1.600 174.485 176.117 -0.053 0.000 1.056 19 I CA -1.523 59.801 61.300 0.040 0.000 1.365 19 I CB 1.108 39.032 38.000 -0.127 0.000 1.407 19 I HN 0.489 nan 8.210 nan 0.000 0.509 20 P HA 0.096 nan 4.420 nan 0.000 0.260 20 P C 0.609 177.854 177.300 -0.093 0.000 1.651 20 P CA -0.354 62.710 63.100 -0.060 0.000 1.139 20 P CB 0.899 32.574 31.700 -0.043 0.000 1.756 21 L N 4.003 125.146 121.223 -0.133 0.000 2.013 21 L HA -0.203 4.136 4.340 -0.001 0.000 0.212 21 L C 2.704 179.518 176.870 -0.094 0.000 1.073 21 L CA 1.937 56.666 54.840 -0.184 0.000 0.753 21 L CB -0.737 41.109 42.059 -0.354 0.000 0.890 21 L HN 0.319 nan 8.230 nan 0.000 0.432 22 R N -0.773 119.679 120.500 -0.081 0.000 2.193 22 R HA -0.167 4.172 4.340 -0.001 0.000 0.229 22 R C 1.784 178.109 176.300 0.041 0.000 1.110 22 R CA 1.368 57.464 56.100 -0.006 0.000 0.988 22 R CB -0.571 29.718 30.300 -0.018 0.000 0.871 22 R HN 0.322 nan 8.270 nan 0.000 0.458 23 K N 0.937 121.347 120.400 0.017 0.000 2.400 23 K HA 0.180 4.499 4.320 -0.001 0.000 0.194 23 K C 0.266 176.898 176.600 0.052 0.000 1.033 23 K CA 0.023 56.325 56.287 0.024 0.000 1.021 23 K CB 0.155 32.652 32.500 -0.005 0.000 0.808 23 K HN 0.173 nan 8.250 nan 0.000 0.505 24 L N 1.622 122.893 121.223 0.081 0.000 2.410 24 L HA 0.084 4.423 4.340 -0.001 0.000 0.273 24 L C 1.329 178.288 176.870 0.148 0.000 1.152 24 L CA 0.056 54.969 54.840 0.122 0.000 0.855 24 L CB 0.625 42.761 42.059 0.128 0.000 1.129 24 L HN 0.017 nan 8.230 nan 0.000 0.463 25 K N 1.046 121.533 120.400 0.144 0.000 2.286 25 K HA 0.136 4.456 4.320 -0.001 0.000 0.203 25 K C 0.598 177.285 176.600 0.145 0.000 1.078 25 K CA 0.398 56.756 56.287 0.118 0.000 0.957 25 K CB 0.798 33.352 32.500 0.090 0.000 1.018 25 K HN 0.697 nan 8.250 nan 0.000 0.484 26 T N -0.839 113.842 114.554 0.210 0.000 2.731 26 T HA 0.484 4.833 4.350 -0.001 0.000 0.300 26 T C -2.250 172.682 174.700 0.387 0.000 1.283 26 T CA -0.874 61.372 62.100 0.244 0.000 1.005 26 T CB 0.979 69.909 68.868 0.103 0.000 1.420 26 T HN 0.350 nan 8.240 nan 0.000 0.503 27 W N 1.716 123.090 121.300 0.125 0.000 3.118 27 W HA 0.699 5.359 4.660 -0.001 0.000 0.328 27 W C -2.480 174.088 176.519 0.081 0.000 1.239 27 W CA -1.456 55.895 57.345 0.010 0.000 1.176 27 W CB 0.138 29.530 29.460 -0.113 0.000 1.433 27 W HN 0.863 nan 8.180 nan 0.000 0.562 28 Y N -0.440 119.743 120.300 -0.195 0.000 2.597 28 Y HA 0.553 5.103 4.550 -0.001 0.000 0.340 28 Y C -1.272 174.605 175.900 -0.039 0.000 1.097 28 Y CA -1.581 56.288 58.100 -0.385 0.000 1.037 28 Y CB 1.483 39.759 38.460 -0.307 0.000 1.305 28 Y HN 0.602 nan 8.280 nan 0.000 0.463 29 Q N 2.579 122.423 119.800 0.073 0.000 2.278 29 Q HA 0.434 4.773 4.340 -0.001 0.000 0.257 29 Q C -0.334 175.763 176.000 0.162 0.000 0.928 29 Q CA -0.721 55.146 55.803 0.107 0.000 0.932 29 Q CB 1.369 30.227 28.738 0.200 0.000 1.221 29 Q HN 0.921 nan 8.270 nan 0.000 0.434 30 T N 0.905 115.513 114.554 0.090 0.000 2.748 30 T HA 0.073 4.422 4.350 -0.001 0.000 0.304 30 T C 0.550 175.317 174.700 0.113 0.000 1.041 30 T CA -0.584 61.612 62.100 0.161 0.000 1.033 30 T CB 1.112 70.039 68.868 0.099 0.000 0.995 30 T HN 0.580 nan 8.240 nan 0.000 0.536 31 S N 0.314 116.071 115.700 0.095 0.000 2.558 31 S HA -0.022 4.447 4.470 -0.001 0.000 0.293 31 S C 1.579 176.209 174.600 0.050 0.000 1.292 31 S CA 0.072 58.307 58.200 0.059 0.000 1.063 31 S CB -0.065 63.160 63.200 0.042 0.000 0.831 31 S HN 0.910 nan 8.310 nan 0.000 0.499 32 E N 2.503 122.728 120.200 0.042 0.000 2.267 32 E HA -0.204 4.145 4.350 -0.001 0.000 0.197 32 E C 0.440 177.057 176.600 0.028 0.000 0.998 32 E CA 1.419 57.841 56.400 0.036 0.000 0.830 32 E CB -0.152 29.567 29.700 0.032 0.000 0.751 32 E HN 0.653 nan 8.360 nan 0.000 0.491 33 D N 0.529 120.944 120.400 0.025 0.000 2.347 33 D HA 0.032 4.672 4.640 -0.001 0.000 0.213 33 D C 0.240 176.550 176.300 0.017 0.000 0.985 33 D CA 0.141 54.152 54.000 0.018 0.000 0.879 33 D CB -0.225 40.584 40.800 0.014 0.000 0.919 33 D HN 0.196 nan 8.370 nan 0.000 0.526 34 c N 0.683 119.296 118.600 0.022 0.000 2.679 34 c HA 0.035 4.604 4.570 -0.001 0.000 0.417 34 c C 2.452 176.548 174.090 0.011 0.000 1.302 34 c CA -0.247 56.092 56.329 0.016 0.000 1.973 34 c CB 0.834 43.358 42.510 0.024 0.000 2.715 34 c HN 0.237 nan 8.230 nan 0.000 0.628 35 S N 1.318 117.018 115.700 -0.001 0.000 2.370 35 S HA -0.081 4.389 4.470 -0.001 0.000 0.226 35 S C 0.908 175.506 174.600 -0.004 0.000 1.033 35 S CA 1.330 59.527 58.200 -0.005 0.000 1.011 35 S CB -0.053 63.136 63.200 -0.019 0.000 0.852 35 S HN 0.732 nan 8.310 nan 0.000 0.457 36 R N 1.766 122.255 120.500 -0.019 0.000 2.312 36 R HA 0.268 4.607 4.340 -0.001 0.000 0.311 36 R C -1.146 175.186 176.300 0.053 0.000 1.004 36 R CA -0.551 55.544 56.100 -0.009 0.000 0.902 36 R CB 0.922 31.140 30.300 -0.137 0.000 1.073 36 R HN 0.234 nan 8.270 nan 0.000 0.457 37 D N 1.839 122.302 120.400 0.104 0.000 2.401 37 D HA 0.267 4.906 4.640 -0.001 0.000 0.254 37 D C -1.074 175.340 176.300 0.190 0.000 1.192 37 D CA 0.440 54.510 54.000 0.116 0.000 0.885 37 D CB 0.849 41.708 40.800 0.098 0.000 1.147 37 D HN 0.587 nan 8.370 nan 0.000 0.478 38 A N 4.065 126.966 122.820 0.135 0.000 2.572 38 A HA 0.595 4.914 4.320 -0.001 0.000 0.295 38 A C -1.250 176.342 177.584 0.014 0.000 1.072 38 A CA -0.780 51.348 52.037 0.153 0.000 0.691 38 A CB 1.240 20.341 19.000 0.169 0.000 1.291 38 A HN 0.460 nan 8.150 nan 0.000 0.404 39 I N 1.755 122.288 120.570 -0.061 0.000 2.377 39 I HA 0.419 4.588 4.170 -0.001 0.000 0.293 39 I C -0.484 175.417 176.117 -0.360 0.000 0.987 39 I CA -0.618 60.544 61.300 -0.230 0.000 1.185 39 I CB 1.412 39.188 38.000 -0.373 0.000 1.341 39 I HN 0.301 nan 8.210 nan 0.000 0.455 40 V N 6.943 126.515 119.914 -0.569 0.000 2.370 40 V HA 0.371 4.490 4.120 -0.001 0.000 0.283 40 V C -0.230 175.623 176.094 -0.401 0.000 1.023 40 V CA -0.514 61.486 62.300 -0.500 0.000 0.857 40 V CB 1.163 32.558 31.823 -0.712 0.000 0.985 40 V HN 0.361 nan 8.190 nan 0.000 0.443 41 F N 3.660 123.623 119.950 0.022 0.000 2.394 41 F HA 0.561 5.088 4.527 -0.001 0.000 0.340 41 F C 0.278 176.123 175.800 0.075 0.000 1.105 41 F CA -0.663 57.394 58.000 0.096 0.000 1.124 41 F CB 1.572 40.625 39.000 0.088 0.000 1.145 41 F HN 0.171 nan 8.300 nan 0.000 0.505 42 V N 1.914 122.002 119.914 0.291 0.000 2.417 42 V HA 0.365 4.484 4.120 -0.001 0.000 0.291 42 V C 0.158 176.344 176.094 0.153 0.000 1.024 42 V CA -0.912 61.500 62.300 0.186 0.000 0.861 42 V CB 1.491 33.414 31.823 0.167 0.000 0.985 42 V HN 0.897 nan 8.190 nan 0.000 0.436 43 T N 1.458 116.069 114.554 0.095 0.000 2.816 43 T HA 0.345 4.694 4.350 -0.001 0.000 0.282 43 T C 1.223 175.956 174.700 0.055 0.000 0.993 43 T CA -0.412 61.726 62.100 0.064 0.000 0.994 43 T CB 1.474 70.355 68.868 0.022 0.000 1.025 43 T HN 0.168 nan 8.240 nan 0.000 0.529 44 V N 1.315 121.257 119.914 0.046 0.000 2.392 44 V HA -0.152 3.967 4.120 -0.001 0.000 0.249 44 V C 2.696 178.807 176.094 0.028 0.000 1.059 44 V CA 1.847 64.171 62.300 0.039 0.000 1.051 44 V CB -0.897 30.947 31.823 0.036 0.000 0.658 44 V HN 0.880 nan 8.190 nan 0.000 0.455 45 Q N -0.565 119.248 119.800 0.021 0.000 2.415 45 Q HA 0.217 4.556 4.340 -0.001 0.000 0.206 45 Q C 1.563 177.572 176.000 0.016 0.000 0.946 45 Q CA 0.575 56.387 55.803 0.014 0.000 0.951 45 Q CB 0.397 29.139 28.738 0.007 0.000 1.026 45 Q HN 0.750 nan 8.270 nan 0.000 0.510 46 G N 1.580 110.394 108.800 0.024 0.000 2.136 46 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.242 46 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.242 46 G C -0.084 174.832 174.900 0.026 0.000 0.989 46 G CA -0.150 44.967 45.100 0.028 0.000 0.682 46 G HN 0.236 nan 8.290 nan 0.000 0.522 47 R N 0.132 120.642 120.500 0.016 0.000 2.531 47 R HA 0.679 5.018 4.340 -0.001 0.000 0.273 47 R C 0.447 176.762 176.300 0.024 0.000 1.070 47 R CA 0.349 56.451 56.100 0.003 0.000 1.112 47 R CB 1.066 31.346 30.300 -0.034 0.000 1.049 47 R HN 0.549 nan 8.270 nan 0.000 0.508 48 A N 2.991 125.825 122.820 0.022 0.000 2.342 48 A HA 0.601 4.920 4.320 -0.001 0.000 0.323 48 A C -0.531 177.066 177.584 0.020 0.000 1.125 48 A CA -0.717 51.351 52.037 0.053 0.000 0.785 48 A CB 0.752 19.799 19.000 0.079 0.000 1.221 48 A HN 0.664 nan 8.150 nan 0.000 0.463 49 I N 1.943 122.556 120.570 0.071 0.000 2.448 49 I HA 0.193 4.362 4.170 -0.001 0.000 0.281 49 I C -0.699 175.537 176.117 0.198 0.000 1.027 49 I CA -0.378 60.981 61.300 0.099 0.000 1.111 49 I CB 1.417 39.493 38.000 0.127 0.000 1.236 49 I HN 0.508 nan 8.210 nan 0.000 0.452 50 c N 4.532 123.258 118.600 0.210 0.000 2.576 50 c HA 0.470 5.039 4.570 -0.001 0.000 0.401 50 c C 0.764 175.077 174.090 0.371 0.000 1.314 50 c CA 0.202 56.666 56.329 0.226 0.000 1.855 50 c CB -0.399 42.229 42.510 0.196 0.000 2.537 50 c HN 0.756 nan 8.230 nan 0.000 0.578 51 S N 1.469 117.339 115.700 0.284 0.000 2.595 51 S HA 0.358 4.827 4.470 -0.001 0.000 0.281 51 S C -1.110 173.381 174.600 -0.181 0.000 1.117 51 S CA -0.561 57.715 58.200 0.125 0.000 0.873 51 S CB 1.588 64.925 63.200 0.228 0.000 1.108 51 S HN 0.808 nan 8.310 nan 0.000 0.477 52 D N 1.723 121.752 120.400 -0.619 0.000 2.316 52 D HA 0.340 4.979 4.640 -0.001 0.000 0.245 52 D C -1.781 174.369 176.300 -0.250 0.000 1.171 52 D CA -2.146 51.461 54.000 -0.655 0.000 0.856 52 D CB 1.367 41.640 40.800 -0.879 0.000 1.090 52 D HN 0.027 nan 8.370 nan 0.000 0.476 53 P HA -0.031 nan 4.420 nan 0.000 0.228 53 P C 0.518 177.775 177.300 -0.073 0.000 1.151 53 P CA 0.560 63.610 63.100 -0.083 0.000 0.770 53 P CB 0.385 32.062 31.700 -0.038 0.000 0.786 54 N N -1.270 117.381 118.700 -0.081 0.000 2.373 54 N HA -0.017 4.722 4.740 -0.001 0.000 0.181 54 N C 0.564 176.034 175.510 -0.067 0.000 1.082 54 N CA 0.187 53.202 53.050 -0.059 0.000 0.885 54 N CB -0.520 37.943 38.487 -0.040 0.000 0.977 54 N HN 0.190 nan 8.380 nan 0.000 0.462 55 N N 2.396 121.041 118.700 -0.092 0.000 2.497 55 N HA -0.045 4.694 4.740 -0.001 0.000 0.268 55 N C 1.142 176.619 175.510 -0.055 0.000 1.171 55 N CA 0.025 53.025 53.050 -0.082 0.000 0.948 55 N CB 0.911 39.333 38.487 -0.109 0.000 1.069 55 N HN 0.041 nan 8.380 nan 0.000 0.460 56 K N 5.083 125.455 120.400 -0.047 0.000 2.057 56 K HA -0.162 4.158 4.320 -0.001 0.000 0.207 56 K C 1.434 178.013 176.600 -0.035 0.000 1.049 56 K CA 1.201 57.464 56.287 -0.039 0.000 0.931 56 K CB -0.349 32.130 32.500 -0.036 0.000 0.714 56 K HN 0.559 nan 8.250 nan 0.000 0.440 57 R N 0.914 121.392 120.500 -0.037 0.000 2.092 57 R HA -0.012 4.328 4.340 -0.001 0.000 0.231 57 R C 2.504 178.794 176.300 -0.016 0.000 1.119 57 R CA 1.024 57.102 56.100 -0.036 0.000 0.970 57 R CB -0.439 29.835 30.300 -0.044 0.000 0.864 57 R HN -0.011 nan 8.270 nan 0.000 0.440 58 V N 1.433 121.356 119.914 0.016 0.000 2.295 58 V HA -0.260 3.860 4.120 -0.001 0.000 0.246 58 V C 2.059 178.198 176.094 0.076 0.000 1.049 58 V CA 1.733 64.104 62.300 0.117 0.000 1.024 58 V CB -0.370 31.512 31.823 0.097 0.000 0.648 58 V HN 0.296 nan 8.190 nan 0.000 0.447 59 K N 0.275 120.668 120.400 -0.011 0.000 2.063 59 K HA -0.247 4.072 4.320 -0.001 0.000 0.208 59 K C 2.065 178.638 176.600 -0.045 0.000 1.048 59 K CA 1.913 58.167 56.287 -0.055 0.000 0.928 59 K CB -0.355 32.112 32.500 -0.056 0.000 0.713 59 K HN 0.464 nan 8.250 nan 0.000 0.442 60 N N 0.849 119.534 118.700 -0.025 0.000 2.120 60 N HA -0.153 4.586 4.740 -0.001 0.000 0.188 60 N C 1.604 177.119 175.510 0.007 0.000 1.024 60 N CA 1.473 54.512 53.050 -0.018 0.000 0.852 60 N CB -0.087 38.380 38.487 -0.032 0.000 1.003 60 N HN 0.186 nan 8.380 nan 0.000 0.424 61 A N -0.084 122.737 122.820 0.001 0.000 1.902 61 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 61 A C 2.386 180.032 177.584 0.105 0.000 1.181 61 A CA 1.547 53.594 52.037 0.017 0.000 0.623 61 A CB -0.880 17.979 19.000 -0.236 0.000 0.818 61 A HN 0.191 nan 8.150 nan 0.000 0.443 62 V N 0.172 120.099 119.914 0.022 0.000 2.343 62 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 62 V C 2.542 178.472 176.094 -0.274 0.000 1.051 62 V CA 2.423 64.507 62.300 -0.361 0.000 1.036 62 V CB -0.622 30.765 31.823 -0.726 0.000 0.654 62 V HN 0.722 nan 8.190 nan 0.000 0.451 63 K N -0.755 119.572 120.400 -0.122 0.000 2.097 63 K HA -0.228 4.092 4.320 -0.001 0.000 0.205 63 K C 2.230 178.849 176.600 0.031 0.000 1.050 63 K CA 1.530 57.785 56.287 -0.052 0.000 0.938 63 K CB -0.381 32.103 32.500 -0.027 0.000 0.718 63 K HN 0.489 nan 8.250 nan 0.000 0.442 64 Y N 1.596 121.867 120.300 -0.049 0.000 2.053 64 Y HA -0.251 4.298 4.550 -0.001 0.000 0.277 64 Y C 1.590 177.501 175.900 0.019 0.000 1.159 64 Y CA 1.831 59.920 58.100 -0.018 0.000 1.125 64 Y CB -0.570 37.871 38.460 -0.032 0.000 0.969 64 Y HN 0.011 nan 8.280 nan 0.000 0.492 65 L N 0.053 121.121 121.223 -0.259 0.000 2.083 65 L HA -0.270 4.069 4.340 -0.001 0.000 0.209 65 L C 2.580 179.419 176.870 -0.051 0.000 1.083 65 L CA 1.773 56.468 54.840 -0.242 0.000 0.752 65 L CB -0.677 41.439 42.059 0.095 0.000 0.899 65 L HN 0.333 nan 8.230 nan 0.000 0.433 66 Q N -0.431 119.382 119.800 0.022 0.000 2.170 66 Q HA -0.179 4.160 4.340 -0.001 0.000 0.203 66 Q C 2.451 178.467 176.000 0.026 0.000 0.976 66 Q CA 1.759 57.616 55.803 0.089 0.000 0.858 66 Q CB -0.169 28.620 28.738 0.086 0.000 0.907 66 Q HN 0.626 nan 8.270 nan 0.000 0.433 67 S N 0.850 116.543 115.700 -0.011 0.000 2.399 67 S HA -0.118 4.351 4.470 -0.001 0.000 0.231 67 S C 1.955 176.544 174.600 -0.018 0.000 1.022 67 S CA 0.769 58.969 58.200 0.000 0.000 0.983 67 S CB -0.505 62.713 63.200 0.031 0.000 0.803 67 S HN 0.320 nan 8.310 nan 0.000 0.480 68 L N 1.055 122.229 121.223 -0.081 0.000 2.131 68 L HA -0.050 4.290 4.340 -0.001 0.000 0.210 68 L C 2.765 179.621 176.870 -0.022 0.000 1.092 68 L CA 1.257 56.054 54.840 -0.071 0.000 0.759 68 L CB -0.667 41.302 42.059 -0.151 0.000 0.903 68 L HN 0.303 nan 8.230 nan 0.000 0.435 69 E N 0.530 120.729 120.200 -0.003 0.000 2.268 69 E HA -0.193 4.157 4.350 -0.001 0.000 0.195 69 E C 2.066 178.675 176.600 0.016 0.000 0.995 69 E CA 0.771 57.180 56.400 0.015 0.000 0.836 69 E CB -0.140 29.584 29.700 0.040 0.000 0.763 69 E HN 0.556 nan 8.360 nan 0.000 0.491 70 R N 0.374 120.883 120.500 0.015 0.000 2.297 70 R HA 0.100 4.439 4.340 -0.001 0.000 0.197 70 R C 1.023 177.331 176.300 0.013 0.000 0.943 70 R CA 0.306 56.416 56.100 0.016 0.000 1.038 70 R CB 0.364 30.676 30.300 0.020 0.000 0.957 70 R HN -0.042 nan 8.270 nan 0.000 0.484 71 S N 0.000 115.707 115.700 0.011 0.000 2.498 71 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 71 S CA 0.000 58.207 58.200 0.012 0.000 1.107 71 S CB 0.000 63.209 63.200 0.016 0.000 0.593 71 S HN 0.000 nan 8.310 nan 0.000 0.517