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_C DATA FIRST_RESID 4 DATA SEQUENCE TNVGREccLE YFKGAIPLRK LKTWYQTSED cSRDAIVFVT VQGRAIcSDP DATA SEQUENCE NNKRVKNAVK YLQSLE 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.700 174.700 0.000 0.000 1.109 4 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 4 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 5 N N 0.287 118.988 118.700 0.001 0.000 2.453 5 N HA -0.026 4.714 4.740 0.000 0.000 0.183 5 N C 0.647 176.157 175.510 -0.000 0.000 1.041 5 N CA 0.557 53.609 53.050 0.002 0.000 0.900 5 N CB 0.140 38.628 38.487 0.003 0.000 0.961 5 N HN 0.304 nan 8.380 nan 0.000 0.443 6 V N 1.245 121.157 119.914 -0.003 0.000 2.409 6 V HA 0.134 4.254 4.120 0.000 0.000 0.270 6 V C 1.378 177.467 176.094 -0.009 0.000 1.019 6 V CA 0.585 62.882 62.300 -0.006 0.000 1.066 6 V CB 0.086 31.905 31.823 -0.007 0.000 1.021 6 V HN 0.518 nan 8.190 nan 0.000 0.476 7 G N 4.304 113.098 108.800 -0.009 0.000 2.159 7 G HA2 -0.295 3.665 3.960 0.000 0.000 0.256 7 G HA3 -0.295 3.665 3.960 0.000 0.000 0.256 7 G C 0.445 175.338 174.900 -0.012 0.000 0.977 7 G CA 0.353 45.444 45.100 -0.014 0.000 0.652 7 G HN 0.727 nan 8.290 nan 0.000 0.531 8 R N 0.617 121.116 120.500 -0.001 0.000 2.298 8 R HA 0.493 4.833 4.340 0.000 0.000 0.310 8 R C -0.310 176.004 176.300 0.024 0.000 1.068 8 R CA -0.347 55.760 56.100 0.011 0.000 0.957 8 R CB 0.430 30.739 30.300 0.014 0.000 1.003 8 R HN 0.191 nan 8.270 nan 0.000 0.454 9 E N 3.155 123.382 120.200 0.045 0.000 2.197 9 E HA 0.281 4.631 4.350 0.000 0.000 0.281 9 E C -1.386 175.264 176.600 0.084 0.000 0.995 9 E CA -0.337 56.107 56.400 0.072 0.000 0.808 9 E CB 1.130 30.899 29.700 0.115 0.000 1.093 9 E HN 0.580 nan 8.360 nan 0.000 0.394 10 c N 3.065 121.700 118.600 0.059 0.000 2.802 10 c HA 0.472 5.042 4.570 0.000 0.000 0.307 10 c C -0.461 173.645 174.090 0.027 0.000 1.222 10 c CA -0.955 55.399 56.329 0.042 0.000 1.580 10 c CB 1.114 43.637 42.510 0.021 0.000 2.119 10 c HN 0.755 nan 8.230 nan 0.000 0.479 11 c N 3.147 121.753 118.600 0.009 0.000 2.349 11 c HA 0.193 4.764 4.570 0.000 0.000 0.348 11 c C 1.856 175.898 174.090 -0.081 0.000 1.223 11 c CA -0.384 55.933 56.329 -0.021 0.000 1.746 11 c CB -0.953 41.557 42.510 0.000 0.000 2.360 11 c HN 0.830 nan 8.230 nan 0.000 0.533 12 L N 1.927 123.111 121.223 -0.065 0.000 2.109 12 L HA 0.066 4.407 4.340 0.000 0.000 0.207 12 L C 0.964 177.739 176.870 -0.158 0.000 1.086 12 L CA 1.820 56.606 54.840 -0.090 0.000 0.760 12 L CB -0.266 41.766 42.059 -0.046 0.000 0.910 12 L HN 0.672 nan 8.230 nan 0.000 0.437 13 E N -1.538 118.574 120.200 -0.146 0.000 2.356 13 E HA 0.316 4.666 4.350 0.000 0.000 0.275 13 E C -1.377 175.167 176.600 -0.094 0.000 0.904 13 E CA -0.625 55.669 56.400 -0.178 0.000 0.757 13 E CB 1.386 31.051 29.700 -0.058 0.000 1.232 13 E HN -0.038 nan 8.360 nan 0.000 0.442 14 Y N 0.506 120.837 120.300 0.053 0.000 2.336 14 Y HA 0.171 4.721 4.550 0.000 0.000 0.331 14 Y C 0.823 176.794 175.900 0.119 0.000 1.211 14 Y CA -0.886 57.267 58.100 0.088 0.000 1.346 14 Y CB 0.658 39.158 38.460 0.067 0.000 1.271 14 Y HN 0.473 nan 8.280 nan 0.000 0.538 15 F N 3.996 124.069 119.950 0.206 0.000 2.543 15 F HA 0.193 4.721 4.527 0.000 0.000 0.375 15 F C -0.447 175.419 175.800 0.111 0.000 1.075 15 F CA -0.493 57.583 58.000 0.128 0.000 1.225 15 F CB 0.169 39.237 39.000 0.113 0.000 1.099 15 F HN 0.347 nan 8.300 nan 0.000 0.561 16 K N 5.175 125.228 120.400 -0.578 0.000 2.206 16 K HA 0.751 5.072 4.320 0.000 0.000 0.264 16 K C -0.013 176.027 176.600 -0.933 0.000 0.967 16 K CA -0.351 55.650 56.287 -0.476 0.000 0.844 16 K CB 1.590 33.947 32.500 -0.237 0.000 1.099 16 K HN 1.002 nan 8.250 nan 0.000 0.441 17 G N 0.861 109.350 108.800 -0.518 0.000 2.334 17 G HA2 0.208 4.168 3.960 0.000 0.000 0.315 17 G HA3 0.208 4.168 3.960 0.000 0.000 0.315 17 G C -1.636 173.329 174.900 0.109 0.000 1.284 17 G CA -0.608 44.297 45.100 -0.325 0.000 0.985 17 G HN 0.630 nan 8.290 nan 0.000 0.504 18 A N -0.119 122.830 122.820 0.216 0.000 2.354 18 A HA 0.662 4.982 4.320 0.000 0.000 0.281 18 A C 0.631 178.340 177.584 0.209 0.000 1.174 18 A CA -0.299 51.842 52.037 0.173 0.000 0.828 18 A CB -0.207 18.844 19.000 0.085 0.000 1.099 18 A HN 0.938 nan 8.150 nan 0.000 0.516 19 I N 5.201 125.823 120.570 0.087 0.000 2.581 19 I HA 0.107 4.278 4.170 0.000 0.000 0.285 19 I C -1.486 174.562 176.117 -0.116 0.000 1.129 19 I CA -1.028 60.225 61.300 -0.078 0.000 1.397 19 I CB 0.743 38.623 38.000 -0.200 0.000 1.399 19 I HN 0.503 nan 8.210 nan 0.000 0.537 20 P HA 0.070 nan 4.420 nan 0.000 0.268 20 P C 0.558 177.785 177.300 -0.122 0.000 1.541 20 P CA -0.275 62.767 63.100 -0.096 0.000 1.093 20 P CB 1.058 32.712 31.700 -0.076 0.000 1.551 21 L N 4.649 125.784 121.223 -0.145 0.000 2.046 21 L HA -0.183 4.158 4.340 0.000 0.000 0.208 21 L C 2.668 179.472 176.870 -0.111 0.000 1.077 21 L CA 1.762 56.491 54.840 -0.186 0.000 0.747 21 L CB -0.439 41.444 42.059 -0.293 0.000 0.896 21 L HN 0.212 nan 8.230 nan 0.000 0.432 22 R N -0.831 119.616 120.500 -0.088 0.000 2.193 22 R HA -0.152 4.188 4.340 0.000 0.000 0.229 22 R C 1.863 178.178 176.300 0.024 0.000 1.110 22 R CA 1.385 57.474 56.100 -0.017 0.000 0.988 22 R CB -0.578 29.709 30.300 -0.022 0.000 0.871 22 R HN 0.301 nan 8.270 nan 0.000 0.458 23 K N 0.925 121.324 120.400 -0.002 0.000 2.418 23 K HA 0.158 4.479 4.320 0.000 0.000 0.195 23 K C 0.180 176.800 176.600 0.033 0.000 1.035 23 K CA 0.075 56.367 56.287 0.008 0.000 1.003 23 K CB 0.115 32.605 32.500 -0.017 0.000 0.793 23 K HN 0.151 nan 8.250 nan 0.000 0.494 24 L N 1.769 123.021 121.223 0.049 0.000 2.410 24 L HA 0.054 4.395 4.340 0.000 0.000 0.273 24 L C 1.380 178.330 176.870 0.134 0.000 1.144 24 L CA 0.121 55.017 54.840 0.094 0.000 0.863 24 L CB 0.572 42.681 42.059 0.083 0.000 1.140 24 L HN 0.055 nan 8.230 nan 0.000 0.463 25 K N 1.328 121.808 120.400 0.134 0.000 2.286 25 K HA 0.127 4.448 4.320 0.000 0.000 0.203 25 K C 0.638 177.317 176.600 0.133 0.000 1.078 25 K CA 0.464 56.816 56.287 0.108 0.000 0.957 25 K CB 0.814 33.362 32.500 0.080 0.000 1.018 25 K HN 0.690 nan 8.250 nan 0.000 0.484 26 T N -0.888 113.781 114.554 0.192 0.000 2.671 26 T HA 0.481 4.831 4.350 0.000 0.000 0.300 26 T C -2.228 172.689 174.700 0.361 0.000 1.238 26 T CA -0.861 61.370 62.100 0.218 0.000 1.020 26 T CB 1.043 69.955 68.868 0.072 0.000 1.503 26 T HN 0.373 nan 8.240 nan 0.000 0.497 27 W N 1.535 122.905 121.300 0.116 0.000 3.137 27 W HA 0.683 5.343 4.660 0.000 0.000 0.324 27 W C -2.484 174.072 176.519 0.062 0.000 1.253 27 W CA -1.403 55.945 57.345 0.005 0.000 1.183 27 W CB 0.209 29.597 29.460 -0.120 0.000 1.424 27 W HN 0.876 nan 8.180 nan 0.000 0.566 28 Y N -0.265 119.978 120.300 -0.095 0.000 2.597 28 Y HA 0.571 5.121 4.550 0.000 0.000 0.340 28 Y C -1.335 174.602 175.900 0.061 0.000 1.097 28 Y CA -1.548 56.391 58.100 -0.269 0.000 1.037 28 Y CB 1.582 39.887 38.460 -0.258 0.000 1.305 28 Y HN 0.615 nan 8.280 nan 0.000 0.463 29 Q N 2.380 122.263 119.800 0.138 0.000 2.271 29 Q HA 0.486 4.826 4.340 0.000 0.000 0.258 29 Q C -0.527 175.565 176.000 0.154 0.000 0.936 29 Q CA -0.783 55.086 55.803 0.110 0.000 0.909 29 Q CB 1.606 30.469 28.738 0.209 0.000 1.253 29 Q HN 0.931 nan 8.270 nan 0.000 0.440 30 T N 0.765 115.361 114.554 0.070 0.000 2.766 30 T HA 0.123 4.473 4.350 0.000 0.000 0.295 30 T C 0.539 175.308 174.700 0.115 0.000 1.024 30 T CA -0.654 61.538 62.100 0.154 0.000 1.018 30 T CB 1.179 70.105 68.868 0.096 0.000 1.002 30 T HN 0.579 nan 8.240 nan 0.000 0.532 31 S N 0.399 116.160 115.700 0.102 0.000 2.558 31 S HA -0.038 4.432 4.470 0.000 0.000 0.293 31 S C 1.630 176.262 174.600 0.054 0.000 1.292 31 S CA 0.107 58.347 58.200 0.066 0.000 1.063 31 S CB -0.139 63.090 63.200 0.048 0.000 0.831 31 S HN 0.905 nan 8.310 nan 0.000 0.499 32 E N 2.555 122.782 120.200 0.046 0.000 2.273 32 E HA -0.227 4.123 4.350 0.000 0.000 0.198 32 E C 0.435 177.053 176.600 0.031 0.000 1.002 32 E CA 1.630 58.053 56.400 0.038 0.000 0.828 32 E CB -0.144 29.576 29.700 0.033 0.000 0.747 32 E HN 0.642 nan 8.360 nan 0.000 0.491 33 D N 0.274 120.690 120.400 0.027 0.000 2.350 33 D HA 0.074 4.714 4.640 0.000 0.000 0.213 33 D C 0.105 176.417 176.300 0.020 0.000 1.031 33 D CA 0.005 54.017 54.000 0.021 0.000 0.861 33 D CB -0.150 40.660 40.800 0.017 0.000 0.926 33 D HN 0.188 nan 8.370 nan 0.000 0.520 34 c N 0.544 119.159 118.600 0.025 0.000 2.703 34 c HA 0.033 4.603 4.570 0.000 0.000 0.411 34 c C 2.454 176.552 174.090 0.013 0.000 1.290 34 c CA -0.180 56.160 56.329 0.020 0.000 2.054 34 c CB 0.879 43.406 42.510 0.027 0.000 2.732 34 c HN 0.233 nan 8.230 nan 0.000 0.650 35 S N 1.119 116.820 115.700 0.001 0.000 2.368 35 S HA -0.065 4.405 4.470 0.000 0.000 0.225 35 S C 0.873 175.471 174.600 -0.003 0.000 1.030 35 S CA 1.289 59.486 58.200 -0.005 0.000 0.999 35 S CB -0.042 63.148 63.200 -0.018 0.000 0.844 35 S HN 0.733 nan 8.310 nan 0.000 0.459 36 R N 1.721 122.211 120.500 -0.017 0.000 2.312 36 R HA 0.300 4.640 4.340 0.000 0.000 0.311 36 R C -1.046 175.289 176.300 0.059 0.000 1.004 36 R CA -0.596 55.502 56.100 -0.003 0.000 0.902 36 R CB 0.829 31.057 30.300 -0.119 0.000 1.073 36 R HN 0.214 nan 8.270 nan 0.000 0.457 37 D N 1.657 122.119 120.400 0.103 0.000 2.425 37 D HA 0.274 4.915 4.640 0.000 0.000 0.247 37 D C -0.992 175.423 176.300 0.192 0.000 1.147 37 D CA 0.541 54.610 54.000 0.115 0.000 0.879 37 D CB 0.947 41.801 40.800 0.091 0.000 1.179 37 D HN 0.595 nan 8.370 nan 0.000 0.456 38 A N 3.632 126.528 122.820 0.127 0.000 2.572 38 A HA 0.579 4.899 4.320 0.000 0.000 0.295 38 A C -1.374 176.195 177.584 -0.025 0.000 1.072 38 A CA -0.755 51.357 52.037 0.124 0.000 0.691 38 A CB 1.230 20.341 19.000 0.185 0.000 1.291 38 A HN 0.430 nan 8.150 nan 0.000 0.404 39 I N 1.758 122.256 120.570 -0.120 0.000 2.354 39 I HA 0.396 4.566 4.170 0.000 0.000 0.292 39 I C -0.354 175.514 176.117 -0.415 0.000 0.989 39 I CA -0.644 60.481 61.300 -0.292 0.000 1.188 39 I CB 1.193 38.923 38.000 -0.451 0.000 1.342 39 I HN 0.295 nan 8.210 nan 0.000 0.457 40 V N 7.291 126.870 119.914 -0.558 0.000 2.370 40 V HA 0.362 4.482 4.120 0.000 0.000 0.279 40 V C -0.130 175.713 176.094 -0.420 0.000 1.029 40 V CA -0.517 61.484 62.300 -0.498 0.000 0.870 40 V CB 1.014 32.408 31.823 -0.715 0.000 0.984 40 V HN 0.354 nan 8.190 nan 0.000 0.451 41 F N 3.665 123.612 119.950 -0.005 0.000 2.394 41 F HA 0.537 5.065 4.527 0.001 0.000 0.340 41 F C 0.277 176.107 175.800 0.050 0.000 1.105 41 F CA -0.638 57.401 58.000 0.064 0.000 1.124 41 F CB 1.556 40.573 39.000 0.029 0.000 1.145 41 F HN 0.175 nan 8.300 nan 0.000 0.505 42 V N 2.041 122.114 119.914 0.265 0.000 2.417 42 V HA 0.339 4.459 4.120 0.000 0.000 0.291 42 V C 0.161 176.342 176.094 0.145 0.000 1.024 42 V CA -0.931 61.471 62.300 0.170 0.000 0.861 42 V CB 1.438 33.351 31.823 0.151 0.000 0.985 42 V HN 0.889 nan 8.190 nan 0.000 0.436 43 T N 1.517 116.125 114.554 0.090 0.000 2.816 43 T HA 0.330 4.680 4.350 0.000 0.000 0.282 43 T C 1.238 175.970 174.700 0.052 0.000 0.993 43 T CA -0.412 61.724 62.100 0.058 0.000 0.994 43 T CB 1.462 70.342 68.868 0.019 0.000 1.025 43 T HN 0.172 nan 8.240 nan 0.000 0.529 44 V N 1.984 121.924 119.914 0.043 0.000 2.392 44 V HA -0.158 3.962 4.120 0.000 0.000 0.249 44 V C 2.887 178.998 176.094 0.028 0.000 1.059 44 V CA 2.167 64.489 62.300 0.037 0.000 1.051 44 V CB -0.942 30.901 31.823 0.033 0.000 0.658 44 V HN 1.005 nan 8.190 nan 0.000 0.455 45 Q N 0.499 120.313 119.800 0.023 0.000 2.403 45 Q HA 0.146 4.487 4.340 0.000 0.000 0.203 45 Q C 1.339 177.351 176.000 0.021 0.000 0.932 45 Q CA 1.103 56.917 55.803 0.019 0.000 0.945 45 Q CB 0.400 29.146 28.738 0.014 0.000 1.045 45 Q HN 0.694 nan 8.270 nan 0.000 0.511 46 G N 1.364 110.181 108.800 0.028 0.000 2.134 46 G HA2 -0.264 3.696 3.960 0.000 0.000 0.209 46 G HA3 -0.264 3.696 3.960 0.000 0.000 0.209 46 G C -0.159 174.761 174.900 0.033 0.000 0.993 46 G CA 0.076 45.195 45.100 0.031 0.000 0.669 46 G HN 0.454 nan 8.290 nan 0.000 0.519 47 R N 0.410 120.927 120.500 0.027 0.000 2.457 47 R HA 0.744 5.085 4.340 0.000 0.000 0.284 47 R C 0.200 176.520 176.300 0.034 0.000 1.024 47 R CA 0.244 56.356 56.100 0.020 0.000 1.025 47 R CB 0.879 31.176 30.300 -0.006 0.000 1.063 47 R HN 0.656 nan 8.270 nan 0.000 0.493 48 A N 4.891 127.732 122.820 0.036 0.000 2.342 48 A HA 0.582 4.902 4.320 0.000 0.000 0.323 48 A C -0.774 176.821 177.584 0.019 0.000 1.125 48 A CA -0.806 51.264 52.037 0.055 0.000 0.785 48 A CB 0.888 19.936 19.000 0.080 0.000 1.221 48 A HN 0.720 nan 8.150 nan 0.000 0.463 49 I N 1.764 122.352 120.570 0.030 0.000 2.439 49 I HA 0.207 4.377 4.170 0.000 0.000 0.283 49 I C -0.669 175.503 176.117 0.093 0.000 1.023 49 I CA -0.402 60.898 61.300 0.000 0.000 1.100 49 I CB 1.603 39.547 38.000 -0.094 0.000 1.238 49 I HN 0.530 nan 8.210 nan 0.000 0.445 50 c N 4.581 123.266 118.600 0.141 0.000 2.566 50 c HA 0.438 5.008 4.570 0.000 0.000 0.393 50 c C 0.682 174.956 174.090 0.307 0.000 1.309 50 c CA 0.107 56.546 56.329 0.183 0.000 1.801 50 c CB -0.698 41.926 42.510 0.190 0.000 2.493 50 c HN 0.744 nan 8.230 nan 0.000 0.575 51 S N 1.584 117.405 115.700 0.201 0.000 2.548 51 S HA 0.299 4.769 4.470 0.000 0.000 0.286 51 S C -0.951 173.473 174.600 -0.294 0.000 1.098 51 S CA -0.568 57.669 58.200 0.061 0.000 0.930 51 S CB 1.492 64.784 63.200 0.153 0.000 1.070 51 S HN 0.806 nan 8.310 nan 0.000 0.480 52 D N 2.030 121.981 120.400 -0.749 0.000 2.339 52 D HA 0.254 4.895 4.640 0.000 0.000 0.256 52 D C -1.717 174.376 176.300 -0.345 0.000 1.214 52 D CA -1.896 51.546 54.000 -0.930 0.000 0.877 52 D CB 1.211 41.479 40.800 -0.885 0.000 1.111 52 D HN 0.052 nan 8.370 nan 0.000 0.478 53 P HA -0.038 nan 4.420 nan 0.000 0.225 53 P C 0.608 177.849 177.300 -0.098 0.000 1.148 53 P CA 0.596 63.623 63.100 -0.122 0.000 0.779 53 P CB 0.331 31.991 31.700 -0.065 0.000 0.780 54 N N -1.280 117.360 118.700 -0.100 0.000 2.412 54 N HA -0.023 4.717 4.740 0.000 0.000 0.184 54 N C 0.551 176.020 175.510 -0.070 0.000 1.101 54 N CA 0.230 53.239 53.050 -0.068 0.000 0.881 54 N CB -0.480 37.980 38.487 -0.045 0.000 0.969 54 N HN 0.223 nan 8.380 nan 0.000 0.459 55 N N 2.583 121.227 118.700 -0.094 0.000 2.483 55 N HA -0.056 4.684 4.740 0.000 0.000 0.264 55 N C 1.343 176.825 175.510 -0.046 0.000 1.197 55 N CA -0.021 52.987 53.050 -0.071 0.000 0.927 55 N CB 0.979 39.414 38.487 -0.086 0.000 1.065 55 N HN 0.039 nan 8.380 nan 0.000 0.461 56 K N 5.655 126.033 120.400 -0.037 0.000 2.063 56 K HA -0.168 4.152 4.320 0.000 0.000 0.208 56 K C 1.292 177.875 176.600 -0.029 0.000 1.048 56 K CA 1.345 57.613 56.287 -0.032 0.000 0.928 56 K CB -0.420 32.064 32.500 -0.028 0.000 0.713 56 K HN 0.568 nan 8.250 nan 0.000 0.442 57 R N 0.715 121.199 120.500 -0.027 0.000 2.092 57 R HA -0.006 4.334 4.340 0.000 0.000 0.231 57 R C 2.512 178.801 176.300 -0.018 0.000 1.119 57 R CA 1.183 57.265 56.100 -0.030 0.000 0.970 57 R CB -0.412 29.871 30.300 -0.029 0.000 0.864 57 R HN 0.021 nan 8.270 nan 0.000 0.440 58 V N 1.435 121.361 119.914 0.019 0.000 2.307 58 V HA -0.247 3.873 4.120 0.000 0.000 0.245 58 V C 2.059 178.196 176.094 0.072 0.000 1.045 58 V CA 1.711 64.084 62.300 0.120 0.000 1.024 58 V CB -0.359 31.528 31.823 0.106 0.000 0.651 58 V HN 0.295 nan 8.190 nan 0.000 0.449 59 K N 0.305 120.695 120.400 -0.017 0.000 2.063 59 K HA -0.255 4.065 4.320 0.000 0.000 0.208 59 K C 2.060 178.631 176.600 -0.049 0.000 1.048 59 K CA 1.953 58.204 56.287 -0.060 0.000 0.928 59 K CB -0.377 32.088 32.500 -0.058 0.000 0.713 59 K HN 0.452 nan 8.250 nan 0.000 0.442 60 N N 0.851 119.533 118.700 -0.029 0.000 2.120 60 N HA -0.169 4.571 4.740 0.000 0.000 0.188 60 N C 1.615 177.128 175.510 0.006 0.000 1.024 60 N CA 1.545 54.583 53.050 -0.020 0.000 0.852 60 N CB -0.108 38.359 38.487 -0.033 0.000 1.003 60 N HN 0.202 nan 8.380 nan 0.000 0.424 61 A N -0.143 122.672 122.820 -0.009 0.000 1.902 61 A HA -0.061 4.259 4.320 0.000 0.000 0.217 61 A C 2.403 180.042 177.584 0.091 0.000 1.181 61 A CA 1.541 53.578 52.037 -0.001 0.000 0.623 61 A CB -0.864 17.962 19.000 -0.290 0.000 0.818 61 A HN 0.193 nan 8.150 nan 0.000 0.443 62 V N 0.173 120.090 119.914 0.004 0.000 2.295 62 V HA -0.271 3.850 4.120 0.000 0.000 0.246 62 V C 2.469 178.435 176.094 -0.212 0.000 1.049 62 V CA 2.313 64.413 62.300 -0.332 0.000 1.024 62 V CB -0.651 30.742 31.823 -0.716 0.000 0.648 62 V HN 0.529 nan 8.190 nan 0.000 0.447 63 K N -0.857 119.484 120.400 -0.098 0.000 2.063 63 K HA -0.246 4.074 4.320 0.000 0.000 0.208 63 K C 2.202 178.828 176.600 0.043 0.000 1.048 63 K CA 2.140 58.411 56.287 -0.026 0.000 0.928 63 K CB -0.460 32.035 32.500 -0.009 0.000 0.713 63 K HN 0.579 nan 8.250 nan 0.000 0.442 64 Y N 1.916 122.195 120.300 -0.035 0.000 2.081 64 Y HA -0.246 4.304 4.550 0.000 0.000 0.280 64 Y C 1.812 177.732 175.900 0.033 0.000 1.163 64 Y CA 1.499 59.593 58.100 -0.009 0.000 1.135 64 Y CB -0.583 37.859 38.460 -0.031 0.000 0.970 64 Y HN -0.057 nan 8.280 nan 0.000 0.498 65 L N -0.021 121.044 121.223 -0.265 0.000 2.046 65 L HA -0.234 4.107 4.340 0.000 0.000 0.208 65 L C 2.636 179.478 176.870 -0.048 0.000 1.077 65 L CA 1.316 56.006 54.840 -0.250 0.000 0.747 65 L CB -0.648 41.480 42.059 0.115 0.000 0.896 65 L HN 0.269 nan 8.230 nan 0.000 0.432 66 Q N -0.216 119.616 119.800 0.053 0.000 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