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 2uyz_1_B DATA FIRST_RESID 19 DATA SEQUENCE MEYIKLKVIG QDSSEIHFKV KMTTHLKKLK ESYCQRQGVP MNSLRFLFEG DATA SEQUENCE QRIADNHTPK ELGMEEEDVI EVYQEQTG 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 19 M HA 0.000 nan 4.480 nan 0.000 0.000 19 M C 0.000 176.315 176.300 0.024 0.000 0.000 19 M CA 0.000 55.320 55.300 0.033 0.000 0.000 19 M CB 0.000 32.624 32.600 0.040 0.000 0.000 20 E N 2.326 122.559 120.200 0.054 0.000 2.046 20 E HA -0.025 4.320 4.350 -0.008 0.000 0.190 20 E C -0.666 175.877 176.600 -0.096 0.000 0.982 20 E CA 1.369 57.770 56.400 0.001 0.000 0.800 20 E CB 0.303 30.057 29.700 0.090 0.000 0.756 20 E HN 0.651 nan 8.360 nan 0.000 0.449 21 Y N -0.540 119.765 120.300 0.008 0.000 2.528 21 Y HA 0.522 5.068 4.550 -0.007 0.000 0.335 21 Y C -0.202 175.707 175.900 0.015 0.000 1.093 21 Y CA -0.836 57.272 58.100 0.014 0.000 1.134 21 Y CB 1.647 40.119 38.460 0.021 0.000 1.253 21 Y HN -0.035 nan 8.280 nan 0.000 0.478 22 I N 1.596 122.271 120.570 0.176 0.000 2.619 22 I HA 0.392 4.558 4.170 -0.008 0.000 0.292 22 I C -1.501 174.701 176.117 0.142 0.000 1.100 22 I CA -0.845 60.523 61.300 0.114 0.000 1.043 22 I CB 1.501 39.525 38.000 0.039 0.000 1.239 22 I HN 0.546 nan 8.210 nan 0.000 0.420 23 K N 7.454 127.931 120.400 0.128 0.000 2.234 23 K HA 0.655 4.970 4.320 -0.008 0.000 0.282 23 K C -1.298 175.391 176.600 0.148 0.000 1.039 23 K CA -0.360 56.017 56.287 0.150 0.000 0.928 23 K CB 1.370 33.948 32.500 0.131 0.000 1.039 23 K HN 0.467 nan 8.250 nan 0.000 0.470 24 L N 2.478 123.819 121.223 0.196 0.000 2.376 24 L HA 0.512 4.847 4.340 -0.008 0.000 0.258 24 L C -0.895 176.107 176.870 0.221 0.000 1.013 24 L CA -1.082 53.861 54.840 0.171 0.000 0.822 24 L CB 2.296 44.422 42.059 0.111 0.000 1.388 24 L HN 0.613 nan 8.230 nan 0.000 0.413 25 K N 0.357 120.838 120.400 0.136 0.000 2.422 25 K HA 0.777 5.092 4.320 -0.008 0.000 0.251 25 K C -1.655 175.006 176.600 0.102 0.000 0.933 25 K CA -0.814 55.494 56.287 0.035 0.000 0.798 25 K CB 2.503 34.844 32.500 -0.265 0.000 1.238 25 K HN 0.241 nan 8.250 nan 0.000 0.428 26 V N 4.437 124.458 119.914 0.179 0.000 2.370 26 V HA 0.392 4.507 4.120 -0.008 0.000 0.283 26 V C 0.029 176.184 176.094 0.102 0.000 1.023 26 V CA -0.748 61.644 62.300 0.154 0.000 0.857 26 V CB 0.792 32.744 31.823 0.215 0.000 0.985 26 V HN 0.826 nan 8.190 nan 0.000 0.443 27 I N 2.030 122.614 120.570 0.022 0.000 2.562 27 I HA 1.031 5.196 4.170 -0.008 0.000 0.301 27 I C 0.306 176.377 176.117 -0.077 0.000 1.003 27 I CA -0.413 60.883 61.300 -0.008 0.000 1.127 27 I CB 2.130 40.119 38.000 -0.020 0.000 1.304 27 I HN 0.607 nan 8.210 nan 0.000 0.446 28 G N 3.140 111.901 108.800 -0.065 0.000 2.600 28 G HA2 0.361 4.316 3.960 -0.008 0.000 0.303 28 G HA3 0.361 4.316 3.960 -0.008 0.000 0.303 28 G C -0.188 174.633 174.900 -0.133 0.000 1.253 28 G CA -0.591 44.428 45.100 -0.135 0.000 0.974 28 G HN 0.784 nan 8.290 nan 0.000 0.483 29 Q N -0.257 119.436 119.800 -0.178 0.000 2.045 29 Q HA -0.178 4.157 4.340 -0.008 0.000 0.206 29 Q C 1.885 177.845 176.000 -0.066 0.000 0.991 29 Q CA 2.068 57.796 55.803 -0.125 0.000 0.851 29 Q CB -0.050 28.616 28.738 -0.119 0.000 0.911 29 Q HN 0.748 nan 8.270 nan 0.000 0.418 30 D N -0.459 119.911 120.400 -0.050 0.000 2.407 30 D HA -0.116 4.519 4.640 -0.008 0.000 0.234 30 D C 0.323 176.615 176.300 -0.013 0.000 1.029 30 D CA 1.044 55.031 54.000 -0.023 0.000 0.937 30 D CB -0.272 40.521 40.800 -0.012 0.000 0.882 30 D HN 0.292 nan 8.370 nan 0.000 0.531 31 S N -2.808 112.881 115.700 -0.019 0.000 2.765 31 S HA -0.259 4.207 4.470 -0.008 0.000 0.266 31 S C 0.429 175.034 174.600 0.008 0.000 1.302 31 S CA 0.629 58.825 58.200 -0.007 0.000 1.274 31 S CB -3.104 60.095 63.200 -0.002 0.000 1.559 31 S HN 0.796 nan 8.310 nan 0.000 0.658 32 S N 0.970 116.681 115.700 0.018 0.000 2.572 32 S HA 0.523 4.988 4.470 -0.008 0.000 0.279 32 S C -0.126 174.503 174.600 0.048 0.000 1.341 32 S CA 0.171 58.396 58.200 0.042 0.000 1.043 32 S CB 1.338 64.580 63.200 0.069 0.000 0.887 32 S HN 0.806 nan 8.310 nan 0.000 0.516 33 E N 1.645 121.873 120.200 0.048 0.000 2.302 33 E HA 0.396 4.741 4.350 -0.008 0.000 0.263 33 E C -1.584 175.009 176.600 -0.012 0.000 0.897 33 E CA -0.724 55.680 56.400 0.007 0.000 0.809 33 E CB 0.656 30.348 29.700 -0.012 0.000 1.270 33 E HN 0.565 nan 8.360 nan 0.000 0.410 34 I N 4.464 125.053 120.570 0.030 0.000 2.378 34 I HA 0.321 4.486 4.170 -0.008 0.000 0.291 34 I C 0.090 176.147 176.117 -0.099 0.000 0.992 34 I CA -0.674 60.643 61.300 0.028 0.000 1.154 34 I CB 1.026 39.158 38.000 0.221 0.000 1.315 34 I HN 0.621 nan 8.210 nan 0.000 0.448 35 H N 5.972 124.959 119.070 -0.138 0.000 2.467 35 H HA 0.547 5.098 4.556 -0.007 0.000 0.331 35 H C -1.085 173.995 175.328 -0.414 0.000 1.120 35 H CA -0.052 55.936 56.048 -0.099 0.000 1.270 35 H CB 1.823 31.551 29.762 -0.056 0.000 1.466 35 H HN 0.311 nan 8.280 nan 0.000 0.504 36 F N 0.559 120.616 119.950 0.178 0.000 2.599 36 F HA 0.327 4.853 4.527 -0.003 0.000 0.311 36 F C 0.084 175.957 175.800 0.122 0.000 1.076 36 F CA -0.857 57.220 58.000 0.129 0.000 0.937 36 F CB 2.208 41.268 39.000 0.100 0.000 1.282 36 F HN 0.242 nan 8.300 nan 0.000 0.460 37 K N 2.710 123.290 120.400 0.300 0.000 2.640 37 K HA 0.685 5.000 4.320 -0.008 0.000 0.245 37 K C -1.857 174.947 176.600 0.340 0.000 0.962 37 K CA -0.493 55.948 56.287 0.256 0.000 0.896 37 K CB 1.520 34.107 32.500 0.144 0.000 1.147 37 K HN 0.574 nan 8.250 nan 0.000 0.445 38 V N -0.144 119.951 119.914 0.302 0.000 3.102 38 V HA 0.575 4.690 4.120 -0.008 0.000 0.312 38 V C -0.683 175.383 176.094 -0.046 0.000 1.135 38 V CA -1.268 61.138 62.300 0.177 0.000 1.022 38 V CB 1.639 33.502 31.823 0.066 0.000 1.056 38 V HN 0.601 nan 8.190 nan 0.000 0.436 39 K N 1.675 121.892 120.400 -0.306 0.000 2.326 39 K HA 0.366 4.681 4.320 -0.008 0.000 0.275 39 K C 0.893 177.357 176.600 -0.227 0.000 1.018 39 K CA -0.201 55.793 56.287 -0.488 0.000 0.962 39 K CB 0.951 33.173 32.500 -0.463 0.000 0.953 39 K HN 0.690 nan 8.250 nan 0.000 0.475 40 M N 1.205 120.691 119.600 -0.190 0.000 2.476 40 M HA -0.104 4.371 4.480 -0.008 0.000 0.262 40 M C 1.544 177.791 176.300 -0.088 0.000 1.079 40 M CA 1.430 56.665 55.300 -0.108 0.000 1.104 40 M CB -0.281 32.274 32.600 -0.075 0.000 1.409 40 M HN 0.711 nan 8.290 nan 0.000 0.467 41 T N -3.798 110.697 114.554 -0.098 0.000 3.092 41 T HA 0.139 4.485 4.350 -0.008 0.000 0.258 41 T C 0.534 175.207 174.700 -0.046 0.000 1.031 41 T CA -0.280 61.784 62.100 -0.059 0.000 0.925 41 T CB -0.201 68.632 68.868 -0.058 0.000 1.036 41 T HN -0.011 nan 8.240 nan 0.000 0.544 42 T N 2.616 117.130 114.554 -0.068 0.000 2.889 42 T HA 0.256 4.601 4.350 -0.008 0.000 0.291 42 T C -0.071 174.656 174.700 0.044 0.000 0.995 42 T CA -0.418 61.650 62.100 -0.054 0.000 1.092 42 T CB 0.398 69.214 68.868 -0.087 0.000 0.954 42 T HN 0.445 nan 8.240 nan 0.000 0.506 43 H N 1.984 121.013 119.070 -0.069 0.000 3.064 43 H HA -0.002 4.551 4.556 -0.005 0.000 0.329 43 H C 1.044 176.311 175.328 -0.102 0.000 1.020 43 H CA -0.472 55.534 56.048 -0.070 0.000 1.402 43 H CB 0.578 30.303 29.762 -0.061 0.000 1.379 43 H HN 0.489 nan 8.280 nan 0.000 0.594 44 L N 3.350 124.558 121.223 -0.025 0.000 2.465 44 L HA -0.139 4.196 4.340 -0.008 0.000 0.224 44 L C 2.573 179.326 176.870 -0.195 0.000 1.145 44 L CA 0.700 55.456 54.840 -0.139 0.000 0.834 44 L CB -0.243 41.714 42.059 -0.170 0.000 0.944 44 L HN 0.635 nan 8.230 nan 0.000 0.451 45 K N 0.721 121.046 120.400 -0.124 0.000 2.089 45 K HA -0.259 4.056 4.320 -0.008 0.000 0.210 45 K C 2.043 178.574 176.600 -0.115 0.000 1.048 45 K CA 1.594 57.810 56.287 -0.118 0.000 0.926 45 K CB 0.064 32.540 32.500 -0.039 0.000 0.714 45 K HN 0.255 nan 8.250 nan 0.000 0.448 46 K N 0.620 120.976 120.400 -0.074 0.000 2.032 46 K HA -0.186 4.129 4.320 -0.008 0.000 0.209 46 K C 2.257 178.793 176.600 -0.107 0.000 1.048 46 K CA 1.635 57.886 56.287 -0.060 0.000 0.927 46 K CB -0.312 32.168 32.500 -0.033 0.000 0.712 46 K HN 0.235 nan 8.250 nan 0.000 0.441 47 L N 1.747 122.849 121.223 -0.203 0.000 2.042 47 L HA -0.248 4.088 4.340 -0.008 0.000 0.210 47 L C 2.144 178.755 176.870 -0.431 0.000 1.076 47 L CA 1.658 56.275 54.840 -0.371 0.000 0.749 47 L CB -0.130 41.624 42.059 -0.507 0.000 0.893 47 L HN 0.096 nan 8.230 nan 0.000 0.432 48 K N -0.247 119.850 120.400 -0.505 0.000 2.063 48 K HA -0.222 4.093 4.320 -0.008 0.000 0.208 48 K C 1.955 178.496 176.600 -0.099 0.000 1.048 48 K CA 2.042 57.966 56.287 -0.605 0.000 0.928 48 K CB -0.210 31.890 32.500 -0.668 0.000 0.713 48 K HN 0.475 nan 8.250 nan 0.000 0.442 49 E N 0.371 120.536 120.200 -0.058 0.000 2.110 49 E HA -0.122 4.223 4.350 -0.008 0.000 0.193 49 E C 2.081 178.740 176.600 0.098 0.000 0.988 49 E CA 1.210 57.634 56.400 0.040 0.000 0.804 49 E CB 0.057 29.769 29.700 0.020 0.000 0.745 49 E HN 0.167 nan 8.360 nan 0.000 0.458 50 S N 0.213 115.977 115.700 0.106 0.000 2.383 50 S HA -0.160 4.305 4.470 -0.008 0.000 0.227 50 S C 1.685 176.491 174.600 0.342 0.000 1.026 50 S CA 0.800 59.133 58.200 0.220 0.000 0.981 50 S CB -0.291 63.096 63.200 0.312 0.000 0.818 50 S HN 0.352 nan 8.310 nan 0.000 0.472 51 Y N 1.564 122.017 120.300 0.255 0.000 2.163 51 Y HA -0.225 4.320 4.550 -0.008 0.000 0.288 51 Y C 2.556 178.610 175.900 0.257 0.000 1.136 51 Y CA 1.077 59.404 58.100 0.377 0.000 1.147 51 Y CB -0.711 37.967 38.460 0.363 0.000 0.987 51 Y HN 0.240 nan 8.280 nan 0.000 0.509 52 C N 0.481 120.002 119.300 0.367 0.000 2.413 52 C HA -0.196 4.259 4.460 -0.008 0.000 0.277 52 C C 2.723 177.767 174.990 0.089 0.000 1.265 52 C CA 1.456 60.611 59.018 0.228 0.000 1.752 52 C CB -1.090 26.790 27.740 0.233 0.000 1.998 52 C HN 0.627 nan 8.230 nan 0.000 0.489 53 Q N 1.032 120.884 119.800 0.087 0.000 2.079 53 Q HA -0.109 4.226 4.340 -0.008 0.000 0.200 53 Q C 2.366 178.371 176.000 0.008 0.000 0.974 53 Q CA 1.476 57.308 55.803 0.048 0.000 0.840 53 Q CB -0.348 28.426 28.738 0.060 0.000 0.898 53 Q HN 0.622 nan 8.270 nan 0.000 0.430 54 R N -0.384 120.109 120.500 -0.011 0.000 2.115 54 R HA -0.056 4.279 4.340 -0.008 0.000 0.230 54 R C 1.903 178.132 176.300 -0.119 0.000 1.111 54 R CA 0.993 57.053 56.100 -0.065 0.000 0.976 54 R CB 0.204 30.453 30.300 -0.086 0.000 0.870 54 R HN 0.271 nan 8.270 nan 0.000 0.445 55 Q N -0.956 118.735 119.800 -0.181 0.000 2.356 55 Q HA 0.127 4.462 4.340 -0.008 0.000 0.205 55 Q C 0.695 176.652 176.000 -0.072 0.000 0.901 55 Q CA 0.578 56.272 55.803 -0.182 0.000 0.938 55 Q CB 1.169 29.703 28.738 -0.340 0.000 1.081 55 Q HN 0.488 nan 8.270 nan 0.000 0.517 56 G N 1.253 110.032 108.800 -0.036 0.000 2.272 56 G HA2 -0.222 3.734 3.960 -0.008 0.000 0.280 56 G HA3 -0.222 3.734 3.960 -0.008 0.000 0.280 56 G C 0.126 175.035 174.900 0.015 0.000 1.067 56 G CA 0.479 45.576 45.100 -0.004 0.000 0.902 56 G HN 0.295 nan 8.290 nan 0.000 0.500 57 V N -3.448 116.488 119.914 0.037 0.000 3.040 57 V HA 0.967 5.082 4.120 -0.008 0.000 0.312 57 V C -2.183 173.960 176.094 0.082 0.000 1.115 57 V CA -2.490 59.845 62.300 0.059 0.000 0.998 57 V CB 2.283 34.151 31.823 0.075 0.000 1.042 57 V HN 0.163 nan 8.190 nan 0.000 0.433 58 P HA 0.340 nan 4.420 nan 0.000 0.277 58 P C 0.750 178.113 177.300 0.105 0.000 1.240 58 P CA -0.496 62.651 63.100 0.078 0.000 0.798 58 P CB 1.060 32.793 31.700 0.055 0.000 0.979 59 M N 2.007 121.672 119.600 0.108 0.000 2.149 59 M HA -0.158 4.317 4.480 -0.008 0.000 0.261 59 M C 1.460 177.827 176.300 0.110 0.000 1.064 59 M CA 1.892 57.272 55.300 0.133 0.000 1.102 59 M CB -1.459 31.201 32.600 0.101 0.000 1.369 59 M HN 0.494 nan 8.290 nan 0.000 0.408 60 N N 0.011 118.755 118.700 0.073 0.000 2.550 60 N HA -0.090 4.645 4.740 -0.008 0.000 0.186 60 N C 1.213 176.752 175.510 0.048 0.000 1.110 60 N CA 1.361 54.443 53.050 0.054 0.000 0.912 60 N CB -0.833 37.677 38.487 0.038 0.000 0.968 60 N HN 0.369 nan 8.380 nan 0.000 0.448 61 S N -0.894 114.840 115.700 0.056 0.000 2.548 61 S HA 0.263 4.728 4.470 -0.008 0.000 0.215 61 S C 0.401 175.016 174.600 0.024 0.000 0.976 61 S CA -0.547 57.677 58.200 0.041 0.000 0.908 61 S CB -0.135 63.092 63.200 0.045 0.000 0.781 61 S HN 0.209 nan 8.310 nan 0.000 0.519 62 L N 0.733 121.972 121.223 0.025 0.000 2.371 62 L HA 0.637 4.973 4.340 -0.008 0.000 0.262 62 L C -0.323 176.512 176.870 -0.059 0.000 1.006 62 L CA -0.968 53.826 54.840 -0.076 0.000 0.818 62 L CB 2.260 44.215 42.059 -0.173 0.000 1.354 62 L HN 0.038 nan 8.230 nan 0.000 0.415 63 R N 0.869 121.279 120.500 -0.150 0.000 2.670 63 R HA 0.694 5.030 4.340 -0.008 0.000 0.289 63 R C -1.857 174.319 176.300 -0.206 0.000 0.965 63 R CA -0.442 55.628 56.100 -0.050 0.000 0.899 63 R CB 1.575 31.855 30.300 -0.033 0.000 1.173 63 R HN 0.360 nan 8.270 nan 0.000 0.456 64 F N 3.911 123.871 119.950 0.018 0.000 2.507 64 F HA 0.482 4.995 4.527 -0.024 0.000 0.325 64 F C -0.758 175.077 175.800 0.059 0.000 1.116 64 F CA -0.827 57.186 58.000 0.022 0.000 0.930 64 F CB 1.652 40.616 39.000 -0.060 0.000 1.146 64 F HN 0.197 nan 8.300 nan 0.000 0.447 65 L N 3.595 124.983 121.223 0.275 0.000 2.354 65 L HA 0.564 4.899 4.340 -0.008 0.000 0.269 65 L C -1.247 175.791 176.870 0.280 0.000 1.005 65 L CA -0.759 54.210 54.840 0.215 0.000 0.819 65 L CB 1.851 43.999 42.059 0.149 0.000 1.311 65 L HN 0.479 nan 8.230 nan 0.000 0.423 66 F N 2.443 122.442 119.950 0.081 0.000 2.518 66 F HA 0.462 4.982 4.527 -0.012 0.000 0.323 66 F C 0.418 176.243 175.800 0.042 0.000 1.129 66 F CA -0.667 57.368 58.000 0.059 0.000 0.920 66 F CB 1.168 40.195 39.000 0.045 0.000 1.160 66 F HN 0.677 nan 8.300 nan 0.000 0.440 67 E N 4.047 123.847 120.200 -0.668 0.000 2.440 67 E HA -0.243 4.102 4.350 -0.008 0.000 0.246 67 E C 1.105 177.566 176.600 -0.232 0.000 1.165 67 E CA 1.273 57.341 56.400 -0.553 0.000 0.726 67 E CB -1.548 27.662 29.700 -0.817 0.000 1.271 67 E HN 1.396 nan 8.360 nan 0.000 0.397 68 G N -0.687 108.045 108.800 -0.113 0.000 2.179 68 G HA2 -0.313 3.642 3.960 -0.008 0.000 0.260 68 G HA3 -0.313 3.642 3.960 -0.008 0.000 0.260 68 G C 0.092 174.965 174.900 -0.044 0.000 0.977 68 G CA 0.681 45.746 45.100 -0.058 0.000 0.641 68 G HN 0.213 nan 8.290 nan 0.000 0.533 69 Q N -0.349 119.442 119.800 -0.014 0.000 2.353 69 Q HA 0.499 4.834 4.340 -0.008 0.000 0.268 69 Q C 0.249 176.294 176.000 0.074 0.000 1.045 69 Q CA -0.906 54.911 55.803 0.022 0.000 0.811 69 Q CB 1.745 30.506 28.738 0.038 0.000 1.305 69 Q HN 0.480 nan 8.270 nan 0.000 0.447 70 R N 2.059 122.589 120.500 0.051 0.000 2.537 70 R HA 0.223 4.558 4.340 -0.008 0.000 0.280 70 R C -0.217 176.156 176.300 0.122 0.000 1.058 70 R CA -0.017 56.123 56.100 0.066 0.000 1.057 70 R CB 0.313 30.621 30.300 0.013 0.000 0.973 70 R HN 0.550 nan 8.270 nan 0.000 0.438 71 I N 4.455 125.104 120.570 0.130 0.000 2.337 71 I HA 0.166 4.331 4.170 -0.008 0.000 0.291 71 I C 0.625 176.679 176.117 -0.105 0.000 1.046 71 I CA -0.322 61.049 61.300 0.117 0.000 1.324 71 I CB 1.348 39.405 38.000 0.095 0.000 1.409 71 I HN 0.696 nan 8.210 nan 0.000 0.494 72 A N 4.827 127.355 122.820 -0.487 0.000 2.386 72 A HA 0.119 4.434 4.320 -0.008 0.000 0.248 72 A C 0.956 178.268 177.584 -0.453 0.000 1.082 72 A CA -0.396 51.262 52.037 -0.631 0.000 0.789 72 A CB 0.274 18.632 19.000 -1.069 0.000 1.025 72 A HN 0.758 nan 8.150 nan 0.000 0.490 73 D N 0.757 120.976 120.400 -0.302 0.000 2.190 73 D HA -0.169 4.466 4.640 -0.008 0.000 0.200 73 D C 1.253 177.366 176.300 -0.312 0.000 0.992 73 D CA 2.090 55.953 54.000 -0.228 0.000 0.854 73 D CB -0.069 40.645 40.800 -0.143 0.000 0.936 73 D HN 0.755 nan 8.370 nan 0.000 0.462 74 N N -0.450 117.982 118.700 -0.446 0.000 2.336 74 N HA -0.080 4.655 4.740 -0.008 0.000 0.189 74 N C -0.026 175.219 175.510 -0.442 0.000 1.113 74 N CA 0.005 52.588 53.050 -0.778 0.000 0.858 74 N CB -0.730 37.407 38.487 -0.584 0.000 0.970 74 N HN 0.284 nan 8.380 nan 0.000 0.471 75 H N 0.085 118.989 119.070 -0.276 0.000 2.629 75 H HA 0.270 4.831 4.556 0.008 0.000 0.357 75 H C 0.443 175.691 175.328 -0.132 0.000 1.121 75 H CA -0.096 55.853 56.048 -0.165 0.000 1.406 75 H CB 0.943 30.639 29.762 -0.109 0.000 1.456 75 H HN 0.209 nan 8.280 nan 0.000 0.579 76 T N -0.340 114.236 114.554 0.037 0.000 2.932 76 T HA 0.174 4.519 4.350 -0.008 0.000 0.289 76 T C -2.156 172.499 174.700 -0.074 0.000 1.039 76 T CA -2.387 59.709 62.100 -0.007 0.000 1.024 76 T CB 2.003 70.881 68.868 0.017 0.000 1.090 76 T HN 0.235 nan 8.240 nan 0.000 0.496 77 P HA -0.059 nan 4.420 nan 0.000 0.216 77 P C 1.402 178.629 177.300 -0.121 0.000 1.150 77 P CA 0.980 63.984 63.100 -0.160 0.000 0.843 77 P CB 0.122 31.738 31.700 -0.140 0.000 0.787 78 K N 0.313 120.666 120.400 -0.078 0.000 2.057 78 K HA -0.138 4.178 4.320 -0.008 0.000 0.206 78 K C 1.981 178.549 176.600 -0.053 0.000 1.050 78 K CA 1.486 57.740 56.287 -0.055 0.000 0.935 78 K CB -0.582 31.895 32.500 -0.040 0.000 0.715 78 K HN 0.069 nan 8.250 nan 0.000 0.439 79 E N -0.075 120.088 120.200 -0.061 0.000 2.118 79 E HA -0.159 4.186 4.350 -0.008 0.000 0.195 79 E C 1.599 178.144 176.600 -0.090 0.000 0.992 79 E CA 1.200 57.555 56.400 -0.076 0.000 0.804 79 E CB -0.057 29.584 29.700 -0.097 0.000 0.741 79 E HN 0.282 nan 8.360 nan 0.000 0.458 80 L N -0.505 120.658 121.223 -0.100 0.000 2.554 80 L HA 0.118 4.453 4.340 -0.008 0.000 0.226 80 L C 1.218 178.117 176.870 0.048 0.000 1.137 80 L CA 0.298 55.109 54.840 -0.048 0.000 0.863 80 L CB -0.061 41.935 42.059 -0.105 0.000 0.985 80 L HN 0.277 nan 8.230 nan 0.000 0.451 81 G N 0.653 109.452 108.800 -0.001 0.000 2.198 81 G HA2 -0.304 3.651 3.960 -0.008 0.000 0.257 81 G HA3 -0.304 3.651 3.960 -0.008 0.000 0.257 81 G C 0.254 175.192 174.900 0.063 0.000 1.042 81 G CA -0.064 45.063 45.100 0.046 0.000 0.791 81 G HN 0.241 nan 8.290 nan 0.000 0.502 82 M N -0.151 119.398 119.600 -0.086 0.000 2.245 82 M HA 0.409 4.885 4.480 -0.008 0.000 0.330 82 M C 0.677 176.968 176.300 -0.016 0.000 1.098 82 M CA 0.804 56.019 55.300 -0.142 0.000 1.172 82 M CB 0.489 32.862 32.600 -0.377 0.000 1.467 82 M HN 0.333 nan 8.290 nan 0.000 0.454 83 E N 0.464 120.688 120.200 0.040 0.000 2.312 83 E HA 0.255 4.600 4.350 -0.008 0.000 0.267 83 E C -1.242 175.392 176.600 0.057 0.000 0.894 83 E CA -0.951 55.482 56.400 0.056 0.000 0.773 83 E CB 1.633 31.382 29.700 0.081 0.000 1.241 83 E HN 0.431 nan 8.360 nan 0.000 0.432 84 E N 1.607 121.840 120.200 0.055 0.000 2.608 84 E HA -0.160 4.185 4.350 -0.008 0.000 0.259 84 E C -0.584 176.064 176.600 0.079 0.000 0.951 84 E CA 1.133 57.571 56.400 0.064 0.000 0.945 84 E CB 0.001 29.736 29.700 0.059 0.000 0.916 84 E HN 0.593 nan 8.360 nan 0.000 0.477 85 E N 0.993 121.249 120.200 0.094 0.000 3.763 85 E HA -0.218 4.127 4.350 -0.008 0.000 0.319 85 E C -0.767 175.904 176.600 0.118 0.000 0.804 85 E CA 0.658 57.126 56.400 0.113 0.000 1.196 85 E CB -0.873 28.889 29.700 0.102 0.000 1.607 85 E HN 0.608 nan 8.360 nan 0.000 0.431 86 D N 0.573 121.044 120.400 0.118 0.000 2.472 86 D HA 0.113 4.748 4.640 -0.008 0.000 0.237 86 D C -0.258 176.137 176.300 0.158 0.000 1.141 86 D CA 0.300 54.398 54.000 0.163 0.000 0.875 86 D CB 1.225 42.146 40.800 0.202 0.000 1.192 86 D HN -0.008 nan 8.370 nan 0.000 0.450 87 V N 3.914 123.935 119.914 0.179 0.000 2.439 87 V HA 0.383 4.498 4.120 -0.008 0.000 0.282 87 V C -0.123 176.101 176.094 0.217 0.000 1.039 87 V CA -0.515 61.873 62.300 0.147 0.000 0.913 87 V CB 0.912 32.790 31.823 0.093 0.000 0.983 87 V HN 0.353 nan 8.190 nan 0.000 0.460 88 I N 5.794 126.469 120.570 0.174 0.000 2.412 88 I HA 0.478 4.643 4.170 -0.008 0.000 0.296 88 I C -0.022 176.168 176.117 0.123 0.000 0.987 88 I CA -0.502 60.918 61.300 0.200 0.000 1.180 88 I CB 1.808 39.891 38.000 0.139 0.000 1.340 88 I HN 0.613 nan 8.210 nan 0.000 0.455 89 E N 4.417 124.696 120.200 0.133 0.000 2.191 89 E HA 0.448 4.793 4.350 -0.008 0.000 0.278 89 E C -1.215 175.360 176.600 -0.042 0.000 0.972 89 E CA -0.605 55.806 56.400 0.019 0.000 0.804 89 E CB 2.962 32.716 29.700 0.090 0.000 1.110 89 E HN 0.239 nan 8.360 nan 0.000 0.394 90 V N 4.597 124.335 119.914 -0.293 0.000 2.459 90 V HA 0.422 4.537 4.120 -0.008 0.000 0.295 90 V C -1.634 174.199 176.094 -0.436 0.000 1.029 90 V CA -0.393 61.610 62.300 -0.494 0.000 0.874 90 V CB 0.602 31.925 31.823 -0.833 0.000 0.985 90 V HN 0.550 nan 8.190 nan 0.000 0.438 91 Y N 3.558 123.669 120.300 -0.314 0.000 2.524 91 Y HA 0.581 5.127 4.550 -0.007 0.000 0.344 91 Y C 0.234 176.033 175.900 -0.167 0.000 1.012 91 Y CA -0.954 57.039 58.100 -0.177 0.000 1.068 91 Y CB 1.612 39.997 38.460 -0.125 0.000 1.249 91 Y HN 0.446 nan 8.280 nan 0.000 0.468 92 Q N 2.015 121.847 119.800 0.053 0.000 2.304 92 Q HA 0.137 4.472 4.340 -0.008 0.000 0.260 92 Q C -0.322 175.700 176.000 0.036 0.000 0.965 92 Q CA -0.183 55.634 55.803 0.023 0.000 0.898 92 Q CB 0.973 29.722 28.738 0.019 0.000 1.196 92 Q HN 0.586 nan 8.270 nan 0.000 0.402 93 E N 1.773 121.982 120.200 0.014 0.000 2.349 93 E HA 0.103 4.448 4.350 -0.008 0.000 0.262 93 E C -0.143 176.463 176.600 0.011 0.000 1.088 93 E CA -0.565 55.840 56.400 0.009 0.000 0.899 93 E CB 0.859 30.564 29.700 0.008 0.000 1.044 93 E HN 0.332 nan 8.360 nan 0.000 0.420 94 Q N 0.777 120.580 119.800 0.005 0.000 2.311 94 Q HA 0.067 4.402 4.340 -0.008 0.000 0.272 94 Q C 0.690 176.695 176.000 0.007 0.000 1.012 94 Q CA 0.445 56.252 55.803 0.005 0.000 0.891 94 Q CB 0.430 29.169 28.738 0.000 0.000 1.201 94 Q HN 0.591 nan 8.270 nan 0.000 0.391 95 T N -1.569 112.990 114.554 0.009 0.000 3.058 95 T HA 0.506 4.851 4.350 -0.008 0.000 0.278 95 T C 0.532 175.237 174.700 0.010 0.000 0.974 95 T CA 0.111 62.217 62.100 0.011 0.000 0.893 95 T CB 0.599 69.475 68.868 0.014 0.000 1.138 95 T HN 0.636 nan 8.240 nan 0.000 0.529 96 G N 0.000 108.804 108.800 0.007 0.000 5.446 96 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 96 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 96 G CA 0.000 45.103 45.100 0.006 0.000 0.502 96 G HN 0.000 nan 8.290 nan 0.000 0.925