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 2ds2_1_B DATA FIRST_RESID 5 DATA SEQUENCE PALRQCcNQL RQVDRPCVcP VLRQAAQQVL QRQIIQGPQQ LRRLFDAARN DATA SEQUENCE LPNIcNIPNI GAcPFRA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.299 177.300 -0.002 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 6 A N 2.112 124.930 122.820 -0.003 0.000 1.845 6 A HA -0.111 4.206 4.320 -0.006 0.000 0.215 6 A C 1.805 179.387 177.584 -0.003 0.000 1.195 6 A CA 1.517 53.552 52.037 -0.004 0.000 0.616 6 A CB -0.600 18.396 19.000 -0.006 0.000 0.832 6 A HN 0.643 nan 8.150 nan 0.000 0.443 7 L N 0.058 121.279 121.223 -0.002 0.000 1.990 7 L HA -0.228 4.109 4.340 -0.006 0.000 0.213 7 L C 2.474 179.344 176.870 0.000 0.000 1.072 7 L CA 2.690 57.529 54.840 -0.001 0.000 0.755 7 L CB -1.056 41.003 42.059 -0.000 0.000 0.889 7 L HN 0.584 nan 8.230 nan 0.000 0.432 8 R N -0.424 120.076 120.500 0.000 0.000 2.094 8 R HA -0.232 4.105 4.340 -0.006 0.000 0.239 8 R C 2.313 178.613 176.300 0.001 0.000 1.137 8 R CA 2.279 58.380 56.100 0.001 0.000 0.943 8 R CB -0.216 30.084 30.300 0.000 0.000 0.850 8 R HN 0.584 nan 8.270 nan 0.000 0.433 9 Q N -0.345 119.455 119.800 -0.000 0.000 2.096 9 Q HA -0.227 4.109 4.340 -0.006 0.000 0.204 9 Q C 2.502 178.503 176.000 0.000 0.000 0.982 9 Q CA 1.579 57.382 55.803 -0.000 0.000 0.850 9 Q CB -0.393 28.344 28.738 -0.002 0.000 0.901 9 Q HN 0.505 nan 8.270 nan 0.000 0.422 10 C N 0.160 119.460 119.300 0.000 0.000 2.413 10 C HA -0.199 4.257 4.460 -0.006 0.000 0.276 10 C C 2.842 177.835 174.990 0.005 0.000 1.236 10 C CA 0.903 59.922 59.018 0.002 0.000 1.735 10 C CB -1.093 26.648 27.740 0.001 0.000 2.031 10 C HN 0.687 nan 8.230 nan 0.000 0.474 11 c N 1.152 119.755 118.600 0.005 0.000 2.425 11 c HA -0.061 4.506 4.570 -0.006 0.000 0.277 11 c C 2.535 176.628 174.090 0.006 0.000 1.280 11 c CA 1.272 57.605 56.329 0.007 0.000 1.744 11 c CB -1.731 40.782 42.510 0.005 0.000 1.989 11 c HN 0.715 nan 8.230 nan 0.000 0.491 12 N N 0.785 119.488 118.700 0.004 0.000 2.120 12 N HA -0.138 4.598 4.740 -0.006 0.000 0.188 12 N C 1.830 177.343 175.510 0.004 0.000 1.024 12 N CA 1.328 54.381 53.050 0.004 0.000 0.852 12 N CB -0.463 38.025 38.487 0.002 0.000 1.003 12 N HN 0.671 nan 8.380 nan 0.000 0.424 13 Q N 0.015 119.817 119.800 0.004 0.000 2.083 13 Q HA -0.031 4.305 4.340 -0.006 0.000 0.198 13 Q C 1.951 177.956 176.000 0.007 0.000 0.969 13 Q CA 0.628 56.433 55.803 0.004 0.000 0.838 13 Q CB -0.149 28.590 28.738 0.003 0.000 0.900 13 Q HN 0.152 nan 8.270 nan 0.000 0.436 14 L N 1.059 122.288 121.223 0.010 0.000 2.187 14 L HA -0.165 4.171 4.340 -0.006 0.000 0.213 14 L C 1.925 178.804 176.870 0.014 0.000 1.100 14 L CA 1.650 56.498 54.840 0.015 0.000 0.765 14 L CB -0.146 41.925 42.059 0.019 0.000 0.904 14 L HN 0.051 nan 8.230 nan 0.000 0.437 15 R N -1.362 119.144 120.500 0.010 0.000 2.276 15 R HA -0.036 4.301 4.340 -0.006 0.000 0.203 15 R C 1.748 178.053 176.300 0.008 0.000 1.017 15 R CA 0.605 56.710 56.100 0.009 0.000 1.010 15 R CB -0.059 30.245 30.300 0.007 0.000 0.900 15 R HN 0.568 nan 8.270 nan 0.000 0.469 16 Q N 0.357 120.161 119.800 0.008 0.000 2.402 16 Q HA 0.051 4.388 4.340 -0.006 0.000 0.206 16 Q C 0.691 176.696 176.000 0.008 0.000 0.919 16 Q CA 0.173 55.980 55.803 0.007 0.000 0.923 16 Q CB 0.712 29.453 28.738 0.005 0.000 1.048 16 Q HN 0.142 nan 8.270 nan 0.000 0.515 17 V N -0.720 119.200 119.914 0.010 0.000 2.834 17 V HA 0.230 4.346 4.120 -0.006 0.000 0.301 17 V C -0.255 175.847 176.094 0.013 0.000 1.066 17 V CA -1.053 61.254 62.300 0.011 0.000 1.052 17 V CB 1.031 32.863 31.823 0.014 0.000 1.021 17 V HN -0.051 nan 8.190 nan 0.000 0.480 18 D N 2.599 123.007 120.400 0.012 0.000 2.488 18 D HA 0.150 4.787 4.640 -0.006 0.000 0.238 18 D C 1.372 177.682 176.300 0.017 0.000 1.138 18 D CA 0.374 54.381 54.000 0.013 0.000 0.873 18 D CB 0.669 41.477 40.800 0.012 0.000 1.183 18 D HN 0.576 nan 8.370 nan 0.000 0.458 19 R N 3.426 123.935 120.500 0.016 0.000 2.119 19 R HA -0.138 4.199 4.340 -0.006 0.000 0.246 19 R C -0.726 175.588 176.300 0.023 0.000 1.146 19 R CA 1.179 57.290 56.100 0.018 0.000 0.962 19 R CB -1.123 29.186 30.300 0.014 0.000 0.863 19 R HN 0.544 nan 8.270 nan 0.000 0.442 20 P HA -0.025 nan 4.420 nan 0.000 0.233 20 P C 0.433 177.752 177.300 0.031 0.000 1.167 20 P CA 1.001 64.116 63.100 0.025 0.000 0.770 20 P CB 0.103 31.815 31.700 0.020 0.000 0.837 21 C N -1.028 118.289 119.300 0.029 0.000 2.791 21 C HA 0.115 4.572 4.460 -0.006 0.000 0.270 21 C C 2.731 177.747 174.990 0.043 0.000 1.257 21 C CA -0.110 58.927 59.018 0.032 0.000 1.699 21 C CB -1.283 26.470 27.740 0.022 0.000 1.904 21 C HN 0.086 nan 8.230 nan 0.000 0.603 22 V N 0.320 120.262 119.914 0.047 0.000 2.231 22 V HA -0.321 3.795 4.120 -0.006 0.000 0.248 22 V C 2.472 178.625 176.094 0.098 0.000 1.054 22 V CA 2.607 64.943 62.300 0.059 0.000 1.015 22 V CB -0.771 31.082 31.823 0.050 0.000 0.638 22 V HN 0.664 nan 8.190 nan 0.000 0.444 23 c N 0.193 118.867 118.600 0.124 0.000 2.446 23 c HA -0.026 4.540 4.570 -0.006 0.000 0.277 23 c C 0.671 174.886 174.090 0.208 0.000 1.275 23 c CA 1.238 57.708 56.329 0.235 0.000 1.727 23 c CB -1.934 40.717 42.510 0.234 0.000 2.010 23 c HN 0.532 nan 8.230 nan 0.000 0.486 24 P HA -0.093 nan 4.420 nan 0.000 0.216 24 P C 1.649 178.949 177.300 -0.001 0.000 1.150 24 P CA 2.232 65.357 63.100 0.041 0.000 0.837 24 P CB -0.429 31.291 31.700 0.033 0.000 0.786 25 V N -3.205 116.721 119.914 0.020 0.000 2.548 25 V HA -0.116 4.001 4.120 -0.006 0.000 0.249 25 V C 2.476 178.564 176.094 -0.010 0.000 1.055 25 V CA 1.201 63.501 62.300 -0.000 0.000 1.065 25 V CB -1.791 30.038 31.823 0.011 0.000 0.681 25 V HN -0.064 nan 8.190 nan 0.000 0.462 26 L N -0.186 121.062 121.223 0.041 0.000 2.156 26 L HA -0.029 4.308 4.340 -0.006 0.000 0.208 26 L C 2.888 179.685 176.870 -0.122 0.000 1.095 26 L CA 1.677 56.557 54.840 0.067 0.000 0.770 26 L CB -0.482 41.735 42.059 0.264 0.000 0.914 26 L HN 0.325 nan 8.230 nan 0.000 0.439 27 R N 0.012 120.299 120.500 -0.355 0.000 2.081 27 R HA -0.157 4.179 4.340 -0.006 0.000 0.235 27 R C 2.299 178.400 176.300 -0.331 0.000 1.131 27 R CA 1.407 57.047 56.100 -0.766 0.000 0.960 27 R CB -0.245 29.649 30.300 -0.676 0.000 0.856 27 R HN 0.264 nan 8.270 nan 0.000 0.436 28 Q N -0.325 119.364 119.800 -0.185 0.000 2.167 28 Q HA 0.009 4.345 4.340 -0.006 0.000 0.202 28 Q C 2.020 177.957 176.000 -0.105 0.000 0.970 28 Q CA 1.578 57.314 55.803 -0.112 0.000 0.855 28 Q CB -0.322 28.375 28.738 -0.069 0.000 0.911 28 Q HN 0.448 nan 8.270 nan 0.000 0.438 29 A N 1.048 123.806 122.820 -0.103 0.000 1.898 29 A HA -0.030 4.287 4.320 -0.006 0.000 0.216 29 A C 2.329 179.829 177.584 -0.140 0.000 1.181 29 A CA 1.706 53.689 52.037 -0.090 0.000 0.620 29 A CB -0.576 18.390 19.000 -0.057 0.000 0.819 29 A HN 0.346 nan 8.150 nan 0.000 0.442 30 A N -1.146 121.548 122.820 -0.210 0.000 1.902 30 A HA -0.168 4.148 4.320 -0.006 0.000 0.217 30 A C 2.107 179.492 177.584 -0.332 0.000 1.181 30 A CA 1.626 53.437 52.037 -0.375 0.000 0.623 30 A CB -0.461 18.183 19.000 -0.593 0.000 0.818 30 A HN 0.457 nan 8.150 nan 0.000 0.443 31 Q N -0.496 119.195 119.800 -0.181 0.000 2.170 31 Q HA -0.160 4.177 4.340 -0.006 0.000 0.203 31 Q C 2.153 178.113 176.000 -0.066 0.000 0.976 31 Q CA 1.241 57.006 55.803 -0.064 0.000 0.858 31 Q CB -0.377 28.348 28.738 -0.022 0.000 0.907 31 Q HN 0.654 nan 8.270 nan 0.000 0.433 32 Q N -0.184 119.567 119.800 -0.081 0.000 2.119 32 Q HA -0.065 4.271 4.340 -0.006 0.000 0.201 32 Q C 2.258 178.219 176.000 -0.064 0.000 0.972 32 Q CA 0.882 56.649 55.803 -0.060 0.000 0.847 32 Q CB -0.199 28.506 28.738 -0.055 0.000 0.903 32 Q HN 0.234 nan 8.270 nan 0.000 0.433 33 V N 1.522 121.378 119.914 -0.096 0.000 2.379 33 V HA -0.189 3.928 4.120 -0.006 0.000 0.245 33 V C 2.335 178.384 176.094 -0.076 0.000 1.044 33 V CA 1.073 63.319 62.300 -0.090 0.000 1.036 33 V CB -0.636 31.113 31.823 -0.123 0.000 0.664 33 V HN 0.323 nan 8.190 nan 0.000 0.453 34 L N 0.546 121.714 121.223 -0.092 0.000 2.042 34 L HA -0.236 4.101 4.340 -0.006 0.000 0.210 34 L C 2.444 179.311 176.870 -0.006 0.000 1.076 34 L CA 2.601 57.422 54.840 -0.032 0.000 0.749 34 L CB -0.894 41.178 42.059 0.021 0.000 0.893 34 L HN 0.547 nan 8.230 nan 0.000 0.432 35 Q N -0.149 119.644 119.800 -0.011 0.000 2.020 35 Q HA -0.202 4.134 4.340 -0.006 0.000 0.198 35 Q C 2.153 178.147 176.000 -0.009 0.000 0.974 35 Q CA 1.405 57.206 55.803 -0.004 0.000 0.829 35 Q CB -0.087 28.647 28.738 -0.007 0.000 0.894 35 Q HN 0.454 nan 8.270 nan 0.000 0.433 36 R N -0.286 120.203 120.500 -0.018 0.000 2.236 36 R HA 0.044 4.381 4.340 -0.006 0.000 0.208 36 R C 0.444 176.736 176.300 -0.015 0.000 1.036 36 R CA 0.370 56.460 56.100 -0.016 0.000 1.001 36 R CB 0.326 30.613 30.300 -0.021 0.000 0.896 36 R HN 0.303 nan 8.270 nan 0.000 0.464 37 Q N 0.063 119.853 119.800 -0.016 0.000 2.378 37 Q HA 0.356 4.693 4.340 -0.006 0.000 0.276 37 Q C -0.370 175.626 176.000 -0.006 0.000 1.083 37 Q CA -0.761 55.034 55.803 -0.013 0.000 0.856 37 Q CB 1.759 30.484 28.738 -0.020 0.000 1.383 37 Q HN 0.071 nan 8.270 nan 0.000 0.458 38 I N 2.220 122.788 120.570 -0.003 0.000 2.308 38 I HA 0.136 4.302 4.170 -0.006 0.000 0.293 38 I C -0.234 175.886 176.117 0.005 0.000 1.078 38 I CA -0.374 60.928 61.300 0.003 0.000 1.292 38 I CB 0.418 38.419 38.000 0.003 0.000 1.423 38 I HN 0.215 nan 8.210 nan 0.000 0.493 39 I N 7.386 127.963 120.570 0.012 0.000 2.307 39 I HA 0.139 4.305 4.170 -0.006 0.000 0.287 39 I C 1.299 177.430 176.117 0.023 0.000 1.054 39 I CA -0.057 61.254 61.300 0.019 0.000 1.218 39 I CB 0.893 38.912 38.000 0.032 0.000 1.398 39 I HN 0.702 nan 8.210 nan 0.000 0.475 40 Q N 4.093 123.904 119.800 0.019 0.000 2.096 40 Q HA -0.099 4.237 4.340 -0.006 0.000 0.208 40 Q C 1.075 177.088 176.000 0.022 0.000 0.993 40 Q CA 1.584 57.398 55.803 0.018 0.000 0.862 40 Q CB 0.137 28.884 28.738 0.015 0.000 0.915 40 Q HN 0.868 nan 8.270 nan 0.000 0.416 41 G N -2.018 106.799 108.800 0.028 0.000 2.634 41 G HA2 0.241 4.197 3.960 -0.006 0.000 0.309 41 G HA3 0.241 4.197 3.960 -0.006 0.000 0.309 41 G C -2.585 172.338 174.900 0.039 0.000 1.299 41 G CA -0.860 44.257 45.100 0.029 0.000 0.798 41 G HN -0.247 nan 8.290 nan 0.000 0.490 42 P HA -0.133 nan 4.420 nan 0.000 0.216 42 P C 2.008 179.336 177.300 0.048 0.000 1.153 42 P CA 2.039 65.163 63.100 0.039 0.000 0.858 42 P CB 0.181 31.897 31.700 0.026 0.000 0.789 43 Q N 0.441 120.264 119.800 0.039 0.000 2.020 43 Q HA -0.228 4.109 4.340 -0.006 0.000 0.202 43 Q C 1.995 178.025 176.000 0.050 0.000 0.982 43 Q CA 1.868 57.694 55.803 0.039 0.000 0.838 43 Q CB -1.481 27.274 28.738 0.028 0.000 0.899 43 Q HN 0.355 nan 8.270 nan 0.000 0.423 44 Q N 0.063 119.890 119.800 0.046 0.000 2.124 44 Q HA -0.086 4.251 4.340 -0.006 0.000 0.202 44 Q C 2.280 178.325 176.000 0.074 0.000 0.977 44 Q CA 1.295 57.126 55.803 0.046 0.000 0.850 44 Q CB -0.123 28.635 28.738 0.033 0.000 0.901 44 Q HN 0.330 nan 8.270 nan 0.000 0.429 45 L N 1.126 122.410 121.223 0.102 0.000 2.046 45 L HA -0.207 4.130 4.340 -0.006 0.000 0.208 45 L C 2.441 179.473 176.870 0.270 0.000 1.077 45 L CA 1.768 56.721 54.840 0.189 0.000 0.747 45 L CB -0.467 41.701 42.059 0.181 0.000 0.896 45 L HN 0.073 nan 8.230 nan 0.000 0.432 46 R N -0.619 119.985 120.500 0.173 0.000 2.073 46 R HA -0.207 4.129 4.340 -0.006 0.000 0.234 46 R C 2.431 178.829 176.300 0.163 0.000 1.134 46 R CA 1.839 58.038 56.100 0.165 0.000 0.952 46 R CB -0.219 30.134 30.300 0.089 0.000 0.850 46 R HN 0.270 nan 8.270 nan 0.000 0.433 47 R N 0.591 121.154 120.500 0.105 0.000 2.096 47 R HA -0.096 4.241 4.340 -0.006 0.000 0.235 47 R C 2.367 178.704 176.300 0.062 0.000 1.127 47 R CA 1.400 57.543 56.100 0.071 0.000 0.968 47 R CB -0.465 29.860 30.300 0.042 0.000 0.861 47 R HN 0.309 nan 8.270 nan 0.000 0.440 48 L N -0.356 120.896 121.223 0.050 0.000 1.970 48 L HA -0.206 4.130 4.340 -0.006 0.000 0.212 48 L C 1.636 178.452 176.870 -0.091 0.000 1.071 48 L CA 1.649 56.451 54.840 -0.064 0.000 0.751 48 L CB -0.217 41.754 42.059 -0.148 0.000 0.889 48 L HN 0.128 nan 8.230 nan 0.000 0.432 49 F N 0.360 120.366 119.950 0.093 0.000 2.234 49 F HA -0.202 4.318 4.527 -0.010 0.000 0.299 49 F C 2.248 178.125 175.800 0.129 0.000 1.087 49 F CA 1.316 59.418 58.000 0.171 0.000 1.340 49 F CB -0.476 38.635 39.000 0.185 0.000 1.031 49 F HN 0.207 nan 8.300 nan 0.000 0.500 50 D N 0.112 120.639 120.400 0.212 0.000 2.117 50 D HA -0.150 4.486 4.640 -0.006 0.000 0.197 50 D C 2.374 178.712 176.300 0.063 0.000 0.987 50 D CA 1.409 55.471 54.000 0.102 0.000 0.829 50 D CB -0.581 40.260 40.800 0.070 0.000 0.961 50 D HN 0.205 nan 8.370 nan 0.000 0.460 51 A N 0.986 123.839 122.820 0.055 0.000 1.883 51 A HA -0.100 4.217 4.320 -0.006 0.000 0.217 51 A C 2.312 179.924 177.584 0.047 0.000 1.186 51 A CA 2.519 54.575 52.037 0.030 0.000 0.624 51 A CB -0.859 18.146 19.000 0.008 0.000 0.822 51 A HN 0.244 nan 8.150 nan 0.000 0.444 52 A N -0.323 122.548 122.820 0.085 0.000 1.877 52 A HA -0.170 4.146 4.320 -0.006 0.000 0.216 52 A C 2.236 179.940 177.584 0.199 0.000 1.186 52 A CA 1.583 53.724 52.037 0.173 0.000 0.620 52 A CB -0.526 18.628 19.000 0.256 0.000 0.822 52 A HN 0.542 nan 8.150 nan 0.000 0.443 53 R N -0.315 120.239 120.500 0.090 0.000 2.105 53 R HA -0.112 4.224 4.340 -0.006 0.000 0.239 53 R C 1.397 177.624 176.300 -0.121 0.000 1.135 53 R CA 1.484 57.434 56.100 -0.250 0.000 0.967 53 R CB -0.317 29.764 30.300 -0.365 0.000 0.861 53 R HN 0.503 nan 8.270 nan 0.000 0.442 54 N N 0.585 119.260 118.700 -0.042 0.000 2.463 54 N HA -0.021 4.715 4.740 -0.006 0.000 0.181 54 N C 1.669 177.175 175.510 -0.007 0.000 1.078 54 N CA 0.449 53.483 53.050 -0.028 0.000 0.902 54 N CB 0.097 38.575 38.487 -0.014 0.000 0.970 54 N HN 0.207 nan 8.380 nan 0.000 0.451 55 L N 1.132 122.363 121.223 0.013 0.000 2.081 55 L HA -0.147 4.190 4.340 -0.006 0.000 0.212 55 L C -0.638 176.241 176.870 0.015 0.000 1.080 55 L CA 1.496 56.348 54.840 0.020 0.000 0.754 55 L CB -1.234 40.847 42.059 0.038 0.000 0.893 55 L HN 0.087 nan 8.230 nan 0.000 0.433 56 P HA -0.120 nan 4.420 nan 0.000 0.216 56 P C 0.989 178.290 177.300 0.002 0.000 1.150 56 P CA 1.223 64.329 63.100 0.010 0.000 0.837 56 P CB -0.008 31.696 31.700 0.006 0.000 0.786 57 N N -0.730 117.968 118.700 -0.005 0.000 2.207 57 N HA -0.007 4.730 4.740 -0.006 0.000 0.182 57 N C 1.790 177.298 175.510 -0.002 0.000 1.020 57 N CA 0.948 53.995 53.050 -0.006 0.000 0.858 57 N CB -0.614 37.865 38.487 -0.012 0.000 0.991 57 N HN 0.179 nan 8.380 nan 0.000 0.427 58 I N 0.499 121.069 120.570 -0.001 0.000 2.361 58 I HA -0.235 3.932 4.170 -0.006 0.000 0.251 58 I C 1.556 177.674 176.117 0.003 0.000 1.133 58 I CA 0.807 62.108 61.300 0.001 0.000 1.413 58 I CB -0.167 37.835 38.000 0.003 0.000 1.073 58 I HN 0.117 nan 8.210 nan 0.000 0.424 59 c N 0.896 119.499 118.600 0.005 0.000 2.618 59 c HA 0.137 4.703 4.570 -0.006 0.000 0.264 59 c C 0.990 175.083 174.090 0.004 0.000 1.334 59 c CA -0.335 55.997 56.329 0.005 0.000 1.731 59 c CB -1.580 40.935 42.510 0.009 0.000 1.852 59 c HN 0.584 nan 8.230 nan 0.000 0.566 60 N N 0.841 119.543 118.700 0.003 0.000 2.758 60 N HA -0.133 4.604 4.740 -0.006 0.000 0.248 60 N C -0.596 174.916 175.510 0.003 0.000 1.076 60 N CA 0.663 53.714 53.050 0.002 0.000 0.696 60 N CB -1.044 37.444 38.487 0.001 0.000 0.979 60 N HN 0.395 nan 8.380 nan 0.000 0.550 61 I N 0.816 121.389 120.570 0.004 0.000 2.505 61 I HA 0.068 4.234 4.170 -0.006 0.000 0.287 61 I C -0.527 175.592 176.117 0.004 0.000 1.104 61 I CA -1.317 59.986 61.300 0.006 0.000 1.387 61 I CB -0.366 37.640 38.000 0.010 0.000 1.404 61 I HN -0.046 nan 8.210 nan 0.000 0.528 62 P HA -0.249 nan 4.420 nan 0.000 0.241 62 P C 0.375 177.676 177.300 0.002 0.000 0.811 62 P CA 1.516 64.618 63.100 0.003 0.000 1.119 62 P CB 0.099 31.801 31.700 0.004 0.000 0.732 63 N N 0.349 119.050 118.700 0.003 0.000 3.331 63 N HA 0.236 4.972 4.740 -0.006 0.000 0.303 63 N C -0.399 175.112 175.510 0.002 0.000 1.326 63 N CA 0.372 53.423 53.050 0.002 0.000 1.207 63 N CB -0.465 38.023 38.487 0.002 0.000 1.477 63 N HN 0.226 nan 8.380 nan 0.000 0.541 64 I N -0.400 120.170 120.570 0.000 0.000 2.586 64 I HA 0.315 4.481 4.170 -0.006 0.000 0.288 64 I C 0.640 176.752 176.117 -0.008 0.000 1.147 64 I CA -0.877 60.423 61.300 -0.000 0.000 1.047 64 I CB 2.094 40.098 38.000 0.007 0.000 1.244 64 I HN 0.051 nan 8.210 nan 0.000 0.429 65 G N 3.439 112.230 108.800 -0.016 0.000 2.606 65 G HA2 0.714 4.670 3.960 -0.006 0.000 0.262 65 G HA3 0.714 4.670 3.960 -0.006 0.000 0.262 65 G C -0.222 174.652 174.900 -0.044 0.000 1.394 65 G CA -0.603 44.482 45.100 -0.026 0.000 1.044 65 G HN 0.741 nan 8.290 nan 0.000 0.553 66 A N -1.295 121.489 122.820 -0.060 0.000 2.546 66 A HA 0.350 4.667 4.320 -0.006 0.000 0.243 66 A C 0.570 178.060 177.584 -0.156 0.000 1.063 66 A CA -0.089 51.886 52.037 -0.102 0.000 0.757 66 A CB -0.607 18.335 19.000 -0.097 0.000 0.991 66 A HN 0.717 nan 8.150 nan 0.000 0.503 67 c N 5.230 123.675 118.600 -0.258 0.000 2.629 67 c HA 0.316 4.882 4.570 -0.006 0.000 0.410 67 c C -0.794 172.988 174.090 -0.513 0.000 1.339 67 c CA -0.294 55.812 56.329 -0.371 0.000 1.810 67 c CB 0.077 42.272 42.510 -0.526 0.000 2.549 67 c HN 0.748 nan 8.230 nan 0.000 0.589 68 P HA 0.064 nan 4.420 nan 0.000 0.253 68 P C -0.098 177.141 177.300 -0.102 0.000 1.459 68 P CA -0.067 62.922 63.100 -0.185 0.000 0.908 68 P CB -0.284 31.369 31.700 -0.080 0.000 1.470 69 F N 1.357 121.325 119.950 0.029 0.000 2.518 69 F HA 0.292 4.822 4.527 0.004 0.000 0.359 69 F C 0.927 176.717 175.800 -0.018 0.000 1.118 69 F CA -1.849 56.163 58.000 0.021 0.000 1.287 69 F CB -0.234 38.800 39.000 0.057 0.000 1.132 69 F HN -0.166 nan 8.300 nan 0.000 0.587 70 R N 2.384 123.010 120.500 0.210 0.000 2.707 70 R HA 0.661 4.997 4.340 -0.006 0.000 0.270 70 R C -0.269 175.912 176.300 -0.198 0.000 1.083 70 R CA -0.095 56.010 56.100 0.009 0.000 1.182 70 R CB -0.449 29.832 30.300 -0.032 0.000 1.084 70 R HN 0.898 nan 8.270 nan 0.000 0.528 71 A N 0.000 122.543 122.820 -0.461 0.000 2.254 71 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 71 A CA 0.000 51.361 52.037 -1.127 0.000 0.836 71 A CB 0.000 18.409 19.000 -0.985 0.000 0.831 71 A HN 0.000 nan 8.150 nan 0.000 0.486