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 2hlr_1_A DATA FIRST_RESID 32 DATA SEQUENCE ALcAFKDPYX XXXXXXXXXX XXXNGTILcS KGSTcYGLWX XXXXXXNLVK DATA SEQUENCE QGcWSHIGDP QEcHYEEcVV TXXXXXXXXX XYRFcccSTD LcNVNFTE 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.592 177.584 0.013 0.000 1.274 32 A CA 0.000 52.045 52.037 0.014 0.000 0.836 32 A CB 0.000 19.007 19.000 0.012 0.000 0.831 33 L N 1.322 122.547 121.223 0.004 0.000 2.265 33 L HA 0.679 5.032 4.340 0.020 0.000 0.288 33 L C -0.422 176.450 176.870 0.004 0.000 1.058 33 L CA 0.082 54.923 54.840 0.003 0.000 0.809 33 L CB 0.470 42.528 42.059 -0.002 0.000 1.179 33 L HN 0.780 nan 8.230 nan 0.000 0.429 34 c N 3.643 122.251 118.600 0.012 0.000 2.529 34 c HA 0.838 5.420 4.570 0.020 0.000 0.329 34 c C 0.637 174.737 174.090 0.017 0.000 1.194 34 c CA -1.098 55.235 56.329 0.006 0.000 1.779 34 c CB 1.177 43.692 42.510 0.008 0.000 2.322 34 c HN 0.986 nan 8.230 nan 0.000 0.500 35 A N 1.409 124.225 122.820 -0.006 0.000 2.483 35 A HA 0.540 4.873 4.320 0.020 0.000 0.238 35 A C -0.831 176.761 177.584 0.013 0.000 1.070 35 A CA 0.306 52.343 52.037 0.002 0.000 0.770 35 A CB 0.039 19.021 19.000 -0.030 0.000 1.008 35 A HN 0.850 nan 8.150 nan 0.000 0.497 36 F N 1.345 121.222 119.950 -0.121 0.000 2.547 36 F HA 0.650 5.188 4.527 0.018 0.000 0.316 36 F C -0.313 175.415 175.800 -0.121 0.000 1.121 36 F CA -0.575 57.348 58.000 -0.129 0.000 0.911 36 F CB 1.685 40.639 39.000 -0.076 0.000 1.179 36 F HN 0.588 nan 8.300 nan 0.000 0.443 37 K N 4.684 124.525 120.400 -0.932 0.000 2.565 37 K HA 0.335 4.668 4.320 0.020 0.000 0.251 37 K C -2.442 173.637 176.600 -0.867 0.000 0.956 37 K CA -0.550 55.288 56.287 -0.750 0.000 0.809 37 K CB 1.571 33.818 32.500 -0.422 0.000 1.267 37 K HN 0.661 nan 8.250 nan 0.000 0.438 38 D N 5.503 125.494 120.400 -0.682 0.000 2.479 38 D HA 0.248 4.900 4.640 0.020 0.000 0.246 38 D C -1.704 174.455 176.300 -0.235 0.000 1.336 38 D CA -1.756 52.018 54.000 -0.377 0.000 0.967 38 D CB 1.913 42.567 40.800 -0.243 0.000 1.275 38 D HN 0.337 nan 8.370 nan 0.000 0.577 39 P HA 0.012 nan 4.420 nan 0.000 0.237 39 P C -0.199 176.821 177.300 -0.466 0.000 1.178 39 P CA 0.535 63.373 63.100 -0.438 0.000 0.766 39 P CB 0.148 31.484 31.700 -0.607 0.000 0.876 56 G N -0.256 108.592 108.800 0.080 0.000 2.132 56 G HA2 -0.179 3.793 3.960 0.020 0.000 0.234 56 G HA3 -0.179 3.793 3.960 0.020 0.000 0.234 56 G C 0.006 174.984 174.900 0.130 0.000 0.989 56 G CA 0.805 45.978 45.100 0.121 0.000 0.676 56 G HN 1.275 nan 8.290 nan 0.000 0.522 57 T N -2.219 112.388 114.554 0.089 0.000 2.901 57 T HA 0.805 5.167 4.350 0.020 0.000 0.293 57 T C -0.490 174.199 174.700 -0.019 0.000 1.084 57 T CA -0.418 61.719 62.100 0.060 0.000 1.008 57 T CB 3.135 72.013 68.868 0.017 0.000 1.170 57 T HN 1.195 nan 8.240 nan 0.000 0.509 58 I N 1.222 121.781 120.570 -0.017 0.000 2.656 58 I HA 0.554 4.736 4.170 0.020 0.000 0.292 58 I C -1.800 174.294 176.117 -0.039 0.000 1.144 58 I CA -1.551 59.689 61.300 -0.100 0.000 1.038 58 I CB 2.033 39.947 38.000 -0.143 0.000 1.244 58 I HN 0.770 nan 8.210 nan 0.000 0.420 59 L N 8.236 129.428 121.223 -0.051 0.000 2.283 59 L HA 0.463 4.816 4.340 0.020 0.000 0.287 59 L C -0.794 176.072 176.870 -0.007 0.000 1.073 59 L CA 0.203 55.030 54.840 -0.022 0.000 0.822 59 L CB 0.227 42.270 42.059 -0.026 0.000 1.186 59 L HN 0.658 nan 8.230 nan 0.000 0.436 60 c N 2.551 121.161 118.600 0.017 0.000 2.351 60 c HA 0.690 5.273 4.570 0.020 0.000 0.359 60 c C 0.853 174.962 174.090 0.031 0.000 1.193 60 c CA -0.672 55.679 56.329 0.036 0.000 2.270 60 c CB 1.112 43.662 42.510 0.067 0.000 2.369 60 c HN 0.939 nan 8.230 nan 0.000 0.553 61 S N 1.712 117.433 115.700 0.034 0.000 2.580 61 S HA 0.065 4.547 4.470 0.020 0.000 0.266 61 S C 1.126 175.747 174.600 0.035 0.000 1.354 61 S CA -0.124 58.093 58.200 0.029 0.000 1.008 61 S CB 0.379 63.594 63.200 0.026 0.000 0.898 61 S HN 0.915 nan 8.310 nan 0.000 0.555 62 K N 0.511 120.929 120.400 0.030 0.000 2.152 62 K HA -0.061 4.271 4.320 0.020 0.000 0.206 62 K C 1.661 178.288 176.600 0.044 0.000 1.048 62 K CA 1.583 57.890 56.287 0.034 0.000 0.933 62 K CB -1.006 31.512 32.500 0.028 0.000 0.721 62 K HN 0.713 nan 8.250 nan 0.000 0.447 63 G N 0.765 109.593 108.800 0.046 0.000 2.985 63 G HA2 0.029 4.001 3.960 0.020 0.000 0.209 63 G HA3 0.029 4.001 3.960 0.020 0.000 0.209 63 G C -0.021 174.924 174.900 0.075 0.000 1.165 63 G CA -0.385 44.749 45.100 0.057 0.000 0.776 63 G HN 0.212 nan 8.290 nan 0.000 0.541 64 S N 0.001 115.747 115.700 0.078 0.000 2.652 64 S HA 0.565 5.047 4.470 0.020 0.000 0.270 64 S C 0.634 175.315 174.600 0.136 0.000 1.243 64 S CA -0.353 57.912 58.200 0.109 0.000 0.999 64 S CB 1.464 64.724 63.200 0.101 0.000 0.973 64 S HN 0.459 nan 8.310 nan 0.000 0.544 65 T N -1.583 113.096 114.554 0.209 0.000 2.870 65 T HA 0.655 5.017 4.350 0.020 0.000 0.277 65 T C -0.269 174.572 174.700 0.235 0.000 1.000 65 T CA -0.759 61.468 62.100 0.212 0.000 0.982 65 T CB 0.344 69.380 68.868 0.280 0.000 1.249 65 T HN 0.574 nan 8.240 nan 0.000 0.589 66 c N 1.426 120.120 118.600 0.157 0.000 2.454 66 c HA 0.871 5.453 4.570 0.020 0.000 0.336 66 c C -0.773 173.363 174.090 0.078 0.000 1.189 66 c CA -0.894 55.495 56.329 0.100 0.000 1.877 66 c CB -0.091 42.420 42.510 0.002 0.000 2.348 66 c HN 0.966 nan 8.230 nan 0.000 0.508 67 Y N -0.333 119.936 120.300 -0.051 0.000 2.581 67 Y HA 0.855 5.415 4.550 0.018 0.000 0.345 67 Y C -0.235 175.507 175.900 -0.263 0.000 1.036 67 Y CA -0.926 56.999 58.100 -0.291 0.000 1.042 67 Y CB 1.247 39.497 38.460 -0.351 0.000 1.289 67 Y HN 0.830 nan 8.280 nan 0.000 0.471 68 G N 1.643 110.272 108.800 -0.286 0.000 2.620 68 G HA2 0.596 4.568 3.960 0.020 0.000 0.301 68 G HA3 0.596 4.568 3.960 0.020 0.000 0.301 68 G C -2.648 172.074 174.900 -0.298 0.000 1.347 68 G CA -1.003 43.822 45.100 -0.457 0.000 0.971 68 G HN 0.820 nan 8.290 nan 0.000 0.488 69 L N 1.469 122.433 121.223 -0.431 0.000 2.406 69 L HA 0.736 5.088 4.340 0.020 0.000 0.272 69 L C -0.966 175.741 176.870 -0.272 0.000 0.980 69 L CA -1.050 53.752 54.840 -0.064 0.000 0.831 69 L CB 1.019 43.165 42.059 0.145 0.000 1.253 69 L HN 0.625 nan 8.230 nan 0.000 0.406 79 L N 1.867 123.173 121.223 0.139 0.000 2.410 79 L HA 0.293 4.645 4.340 0.020 0.000 0.273 79 L C 0.542 177.286 176.870 -0.210 0.000 1.152 79 L CA 0.429 55.130 54.840 -0.231 0.000 0.855 79 L CB 0.738 42.642 42.059 -0.259 0.000 1.129 79 L HN 0.517 nan 8.230 nan 0.000 0.463 80 V N 3.459 123.211 119.914 -0.269 0.000 2.627 80 V HA 0.276 4.408 4.120 0.020 0.000 0.239 80 V C 0.596 176.565 176.094 -0.209 0.000 1.077 80 V CA 0.455 62.665 62.300 -0.150 0.000 1.103 80 V CB -0.319 31.502 31.823 -0.002 0.000 0.802 80 V HN 0.805 nan 8.190 nan 0.000 0.482 81 K N -0.270 119.968 120.400 -0.270 0.000 2.562 81 K HA 0.565 4.897 4.320 0.020 0.000 0.267 81 K C -1.760 174.614 176.600 -0.377 0.000 0.938 81 K CA -0.472 55.681 56.287 -0.223 0.000 0.840 81 K CB 2.324 34.848 32.500 0.039 0.000 1.390 81 K HN 0.223 nan 8.250 nan 0.000 0.428 82 Q N 0.507 119.990 119.800 -0.529 0.000 2.377 82 Q HA 0.693 5.045 4.340 0.020 0.000 0.279 82 Q C -0.876 174.649 176.000 -0.793 0.000 1.049 82 Q CA -0.867 54.459 55.803 -0.794 0.000 0.825 82 Q CB 2.549 30.964 28.738 -0.538 0.000 1.401 82 Q HN 0.844 nan 8.270 nan 0.000 0.404 83 G N -0.208 107.955 108.800 -1.061 0.000 2.441 83 G HA2 0.223 4.195 3.960 0.020 0.000 0.225 83 G HA3 0.223 4.195 3.960 0.020 0.000 0.225 83 G C -1.312 173.546 174.900 -0.069 0.000 1.200 83 G CA -0.604 44.330 45.100 -0.276 0.000 0.947 83 G HN 0.654 nan 8.290 nan 0.000 0.484 84 c N 0.957 119.714 118.600 0.262 0.000 2.514 84 c HA 0.600 5.182 4.570 0.020 0.000 0.392 84 c C 0.117 174.543 174.090 0.560 0.000 1.294 84 c CA -0.341 56.181 56.329 0.322 0.000 1.957 84 c CB -0.313 42.321 42.510 0.207 0.000 2.541 84 c HN 0.437 nan 8.230 nan 0.000 0.569 85 W N 2.014 123.473 121.300 0.265 0.000 2.520 85 W HA 0.372 5.047 4.660 0.026 0.000 0.323 85 W C 0.023 176.591 176.519 0.082 0.000 1.062 85 W CA -0.392 57.056 57.345 0.170 0.000 1.215 85 W CB 1.822 31.406 29.460 0.207 0.000 1.340 85 W HN 0.734 nan 8.180 nan 0.000 0.516 86 S N 2.238 117.705 115.700 -0.388 0.000 2.578 86 S HA 0.096 4.579 4.470 0.020 0.000 0.228 86 S C 0.014 174.518 174.600 -0.161 0.000 1.022 86 S CA -0.186 57.894 58.200 -0.201 0.000 0.967 86 S CB -0.011 63.081 63.200 -0.179 0.000 0.914 86 S HN 0.469 nan 8.310 nan 0.000 0.515 87 H N 2.011 120.813 119.070 -0.446 0.000 2.972 87 H HA 0.258 4.821 4.556 0.013 0.000 0.343 87 H C 0.213 175.525 175.328 -0.028 0.000 1.054 87 H CA 0.275 56.191 56.048 -0.221 0.000 1.412 87 H CB 0.359 30.041 29.762 -0.134 0.000 1.385 87 H HN 0.374 nan 8.280 nan 0.000 0.600 88 I N -1.773 118.859 120.570 0.102 0.000 3.042 88 I HA 0.588 4.770 4.170 0.020 0.000 0.310 88 I C 0.773 176.917 176.117 0.046 0.000 1.117 88 I CA -0.634 60.714 61.300 0.080 0.000 1.003 88 I CB 2.363 40.394 38.000 0.050 0.000 1.228 88 I HN 0.763 nan 8.210 nan 0.000 0.443 89 G N 2.230 111.060 108.800 0.051 0.000 2.176 89 G HA2 -0.222 3.750 3.960 0.020 0.000 0.232 89 G HA3 -0.222 3.750 3.960 0.020 0.000 0.232 89 G C -0.401 174.522 174.900 0.039 0.000 0.986 89 G CA 0.378 45.496 45.100 0.030 0.000 0.643 89 G HN 0.978 nan 8.290 nan 0.000 0.522 90 D N 0.070 120.512 120.400 0.070 0.000 2.346 90 D HA 0.542 5.194 4.640 0.020 0.000 0.255 90 D C -1.256 175.106 176.300 0.102 0.000 1.276 90 D CA -1.878 52.168 54.000 0.078 0.000 0.941 90 D CB 1.506 42.358 40.800 0.085 0.000 1.199 90 D HN 0.033 nan 8.370 nan 0.000 0.537 91 P HA -0.078 nan 4.420 nan 0.000 0.225 91 P C 0.933 178.273 177.300 0.067 0.000 1.148 91 P CA 0.946 64.093 63.100 0.078 0.000 0.779 91 P CB 0.335 32.066 31.700 0.051 0.000 0.780 92 Q N -0.915 118.921 119.800 0.059 0.000 2.425 92 Q HA -0.055 4.298 4.340 0.020 0.000 0.204 92 Q C 1.966 178.018 176.000 0.085 0.000 0.933 92 Q CA 0.313 56.138 55.803 0.037 0.000 0.939 92 Q CB -0.059 28.698 28.738 0.031 0.000 1.044 92 Q HN 0.433 nan 8.270 nan 0.000 0.513 93 E N -0.076 120.213 120.200 0.149 0.000 2.047 93 E HA -0.108 4.255 4.350 0.020 0.000 0.191 93 E C -0.182 176.567 176.600 0.248 0.000 0.987 93 E CA 0.628 57.163 56.400 0.225 0.000 0.799 93 E CB 0.395 30.282 29.700 0.311 0.000 0.752 93 E HN 0.219 nan 8.360 nan 0.000 0.449 94 c N 0.883 119.621 118.600 0.230 0.000 2.411 94 c HA 0.468 5.050 4.570 0.020 0.000 0.330 94 c C 0.244 174.474 174.090 0.234 0.000 1.224 94 c CA -0.974 55.492 56.329 0.228 0.000 1.770 94 c CB 0.782 43.414 42.510 0.203 0.000 2.297 94 c HN 0.420 nan 8.230 nan 0.000 0.507 95 H N -0.372 118.742 119.070 0.074 0.000 2.344 95 H HA 0.116 4.684 4.556 0.020 0.000 0.333 95 H C -0.052 175.361 175.328 0.142 0.000 1.607 95 H CA 0.075 56.185 56.048 0.103 0.000 1.455 95 H CB 0.840 30.646 29.762 0.073 0.000 1.716 95 H HN 0.759 nan 8.280 nan 0.000 0.646 96 Y N 0.842 121.234 120.300 0.153 0.000 2.504 96 Y HA -0.103 4.455 4.550 0.014 0.000 0.235 96 Y C 2.351 178.299 175.900 0.080 0.000 1.024 96 Y CA 0.761 58.914 58.100 0.088 0.000 1.161 96 Y CB -0.041 38.453 38.460 0.056 0.000 1.045 96 Y HN 0.654 nan 8.280 nan 0.000 0.480 97 E N 0.825 121.088 120.200 0.105 0.000 2.385 97 E HA 0.016 4.378 4.350 0.020 0.000 0.194 97 E C -0.574 176.043 176.600 0.028 0.000 1.013 97 E CA 0.458 56.855 56.400 -0.005 0.000 0.866 97 E CB -0.066 29.693 29.700 0.099 0.000 0.832 97 E HN 0.590 nan 8.360 nan 0.000 0.500 98 E N 0.233 120.480 120.200 0.078 0.000 2.204 98 E HA 0.310 4.672 4.350 0.020 0.000 0.276 98 E C -1.230 175.371 176.600 0.001 0.000 0.974 98 E CA -0.639 55.782 56.400 0.035 0.000 0.815 98 E CB 1.903 31.632 29.700 0.048 0.000 1.119 98 E HN 0.025 nan 8.360 nan 0.000 0.393 99 c N 4.096 122.674 118.600 -0.036 0.000 2.203 99 c HA 0.365 4.947 4.570 0.020 0.000 0.325 99 c C -0.428 173.590 174.090 -0.120 0.000 1.156 99 c CA -0.324 55.964 56.329 -0.069 0.000 1.597 99 c CB -1.105 41.410 42.510 0.008 0.000 2.148 99 c HN 0.398 nan 8.230 nan 0.000 0.472 100 V N 7.109 126.850 119.914 -0.288 0.000 2.417 100 V HA 0.360 4.492 4.120 0.020 0.000 0.291 100 V C 0.010 175.951 176.094 -0.254 0.000 1.024 100 V CA -0.503 61.607 62.300 -0.318 0.000 0.861 100 V CB 1.642 33.111 31.823 -0.590 0.000 0.985 100 V HN 0.570 nan 8.190 nan 0.000 0.436 101 V N 5.370 125.222 119.914 -0.104 0.000 2.408 101 V HA 0.436 4.568 4.120 0.020 0.000 0.267 101 V C 0.721 176.803 176.094 -0.021 0.000 1.047 101 V CA 0.007 62.268 62.300 -0.065 0.000 0.937 101 V CB 1.104 32.880 31.823 -0.078 0.000 0.999 101 V HN 1.092 nan 8.190 nan 0.000 0.472 114 R N 2.281 122.895 120.500 0.191 0.000 2.507 114 R HA 0.418 4.770 4.340 0.020 0.000 0.298 114 R C -1.934 174.425 176.300 0.098 0.000 1.087 114 R CA -0.503 55.575 56.100 -0.036 0.000 0.917 114 R CB 1.669 31.673 30.300 -0.494 0.000 1.173 114 R HN 0.580 nan 8.270 nan 0.000 0.472 115 F N 3.441 123.368 119.950 -0.038 0.000 2.508 115 F HA 0.640 5.176 4.527 0.015 0.000 0.325 115 F C -0.353 175.408 175.800 -0.065 0.000 1.090 115 F CA -0.610 57.366 58.000 -0.039 0.000 0.945 115 F CB 1.080 40.006 39.000 -0.124 0.000 1.156 115 F HN 0.665 nan 8.300 nan 0.000 0.463 116 c N 3.347 121.318 118.600 -1.049 0.000 3.239 116 c HA 0.853 5.435 4.570 0.020 0.000 0.317 116 c C -0.627 172.853 174.090 -1.018 0.000 1.310 116 c CA -1.278 54.568 56.329 -0.804 0.000 1.371 116 c CB 0.597 42.921 42.510 -0.310 0.000 1.714 116 c HN 1.249 nan 8.230 nan 0.000 0.473 117 c N 0.999 119.238 118.600 -0.600 0.000 2.889 117 c HA 1.043 5.626 4.570 0.020 0.000 0.307 117 c C 0.152 174.182 174.090 -0.100 0.000 1.251 117 c CA -0.252 55.844 56.329 -0.388 0.000 1.593 117 c CB 0.372 42.560 42.510 -0.537 0.000 2.104 117 c HN 1.842 nan 8.230 nan 0.000 0.476 118 c N 0.180 118.765 118.600 -0.025 0.000 3.321 118 c HA 0.831 5.413 4.570 0.020 0.000 0.329 118 c C 0.592 174.689 174.090 0.011 0.000 1.394 118 c CA -0.166 56.176 56.329 0.022 0.000 1.291 118 c CB 0.867 43.373 42.510 -0.007 0.000 1.606 118 c HN 0.933 nan 8.230 nan 0.000 0.463 119 S N -0.171 115.494 115.700 -0.059 0.000 2.505 119 S HA 0.215 4.697 4.470 0.020 0.000 0.216 119 S C 0.776 175.254 174.600 -0.204 0.000 1.018 119 S CA 0.750 58.888 58.200 -0.103 0.000 0.911 119 S CB 0.110 63.246 63.200 -0.108 0.000 0.818 119 S HN 1.128 nan 8.310 nan 0.000 0.497 120 T N 0.360 114.753 114.554 -0.267 0.000 2.952 120 T HA 0.462 4.825 4.350 0.020 0.000 0.286 120 T C -0.901 173.733 174.700 -0.109 0.000 1.024 120 T CA -0.874 61.081 62.100 -0.240 0.000 1.029 120 T CB 0.777 69.446 68.868 -0.332 0.000 1.094 120 T HN -0.193 nan 8.240 nan 0.000 0.515 121 D N 1.420 121.777 120.400 -0.072 0.000 2.493 121 D HA 0.098 4.750 4.640 0.020 0.000 0.240 121 D C 1.151 177.434 176.300 -0.029 0.000 1.142 121 D CA 0.426 54.405 54.000 -0.035 0.000 0.872 121 D CB 0.031 40.818 40.800 -0.022 0.000 1.173 121 D HN 0.756 nan 8.370 nan 0.000 0.467 122 L N 1.229 122.442 121.223 -0.017 0.000 4.179 122 L HA -0.364 3.988 4.340 0.020 0.000 0.418 122 L C 1.956 178.822 176.870 -0.006 0.000 1.168 122 L CA 0.279 55.114 54.840 -0.007 0.000 0.972 122 L CB -2.186 39.873 42.059 -0.001 0.000 2.005 122 L HN 0.648 nan 8.230 nan 0.000 0.935 123 c N -1.404 117.184 118.600 -0.021 0.000 2.432 123 c HA 0.001 4.583 4.570 0.020 0.000 0.282 123 c C 2.113 176.212 174.090 0.015 0.000 1.388 123 c CA 0.692 57.010 56.329 -0.018 0.000 1.777 123 c CB -1.010 41.471 42.510 -0.049 0.000 1.882 123 c HN 0.838 nan 8.230 nan 0.000 0.520 124 N N 1.291 120.003 118.700 0.021 0.000 2.313 124 N HA 0.039 4.792 4.740 0.020 0.000 0.207 124 N C 1.026 176.636 175.510 0.166 0.000 1.141 124 N CA 0.264 53.357 53.050 0.072 0.000 0.830 124 N CB -0.596 37.864 38.487 -0.045 0.000 1.008 124 N HN 0.450 nan 8.380 nan 0.000 0.481 125 V N 0.326 120.317 119.914 0.127 0.000 2.427 125 V HA -0.146 3.986 4.120 0.020 0.000 0.248 125 V C 0.466 176.730 176.094 0.284 0.000 1.051 125 V CA 1.712 64.105 62.300 0.155 0.000 1.048 125 V CB -0.873 30.994 31.823 0.074 0.000 0.666 125 V HN 0.637 nan 8.190 nan 0.000 0.456 126 N N -0.415 118.397 118.700 0.188 0.000 2.697 126 N HA 0.558 5.310 4.740 0.020 0.000 0.272 126 N C -0.911 174.534 175.510 -0.108 0.000 1.381 126 N CA -0.859 52.196 53.050 0.009 0.000 0.797 126 N CB 1.394 39.800 38.487 -0.136 0.000 1.523 126 N HN 0.152 nan 8.380 nan 0.000 0.518 127 F N -3.086 116.543 119.950 -0.534 0.000 2.593 127 F HA 0.871 5.410 4.527 0.020 0.000 0.320 127 F C -0.297 175.295 175.800 -0.346 0.000 1.060 127 F CA -0.830 56.879 58.000 -0.485 0.000 0.940 127 F CB 1.903 40.449 39.000 -0.756 0.000 1.268 127 F HN 0.553 nan 8.300 nan 0.000 0.475 128 T N 0.323 114.807 114.554 -0.116 0.000 2.930 128 T HA 0.498 4.860 4.350 0.020 0.000 0.290 128 T C -0.887 173.841 174.700 0.046 0.000 1.052 128 T CA -0.414 61.605 62.100 -0.134 0.000 1.017 128 T CB 1.574 70.370 68.868 -0.119 0.000 1.137 128 T HN 0.852 nan 8.240 nan 0.000 0.511 129 E N 0.000 120.212 120.200 0.020 0.000 2.725 129 E HA 0.000 4.362 4.350 0.020 0.000 0.291 129 E CA 0.000 56.431 56.400 0.052 0.000 0.976 129 E CB 0.000 29.743 29.700 0.072 0.000 0.812 129 E HN 0.000 nan 8.360 nan 0.000 0.440