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 3hfo_1_B DATA FIRST_RESID 5 DATA SEQUENCE DSGLPSVRQV QLLIKDQTPV EIKLLTGDSL FGTIRWQDTD GLGLVDDSER DATA SEQUENCE STIVRLAAIA YITPRR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.303 176.300 0.004 0.000 2.045 5 D CA 0.000 54.002 54.000 0.004 0.000 0.868 5 D CB 0.000 40.802 40.800 0.003 0.000 0.688 6 S N -0.629 115.074 115.700 0.005 0.000 2.451 6 S HA 0.608 5.080 4.470 0.004 0.000 0.301 6 S C 1.422 176.026 174.600 0.005 0.000 1.116 6 S CA 0.058 58.261 58.200 0.006 0.000 1.093 6 S CB 1.262 64.466 63.200 0.007 0.000 1.017 6 S HN 0.355 nan 8.310 nan 0.000 0.482 7 G N 3.348 112.152 108.800 0.006 0.000 2.679 7 G HA2 0.135 4.098 3.960 0.004 0.000 0.212 7 G HA3 0.135 4.098 3.960 0.004 0.000 0.212 7 G C 0.347 175.251 174.900 0.006 0.000 1.137 7 G CA 0.300 45.404 45.100 0.005 0.000 0.787 7 G HN 0.659 nan 8.290 nan 0.000 0.534 8 L N 1.222 122.450 121.223 0.008 0.000 2.732 8 L HA 0.256 4.598 4.340 0.004 0.000 0.246 8 L C -1.474 175.401 176.870 0.009 0.000 1.407 8 L CA -1.411 53.434 54.840 0.009 0.000 0.861 8 L CB 1.946 44.012 42.059 0.011 0.000 1.161 8 L HN -0.070 nan 8.230 nan 0.000 0.510 9 P HA -0.169 nan 4.420 nan 0.000 0.218 9 P C 1.489 178.794 177.300 0.008 0.000 1.149 9 P CA 1.295 64.399 63.100 0.007 0.000 0.817 9 P CB 0.320 32.023 31.700 0.005 0.000 0.785 10 S N -0.852 114.853 115.700 0.009 0.000 2.406 10 S HA -0.060 4.413 4.470 0.004 0.000 0.228 10 S C 2.084 176.690 174.600 0.011 0.000 1.020 10 S CA 0.956 59.161 58.200 0.009 0.000 0.965 10 S CB -1.581 61.625 63.200 0.010 0.000 0.798 10 S HN -0.028 nan 8.310 nan 0.000 0.488 11 V N 2.272 122.194 119.914 0.014 0.000 2.379 11 V HA -0.029 4.093 4.120 0.004 0.000 0.245 11 V C 2.908 179.012 176.094 0.017 0.000 1.044 11 V CA 1.976 64.286 62.300 0.018 0.000 1.036 11 V CB -0.771 31.064 31.823 0.021 0.000 0.664 11 V HN 0.507 nan 8.190 nan 0.000 0.453 12 R N 0.200 120.708 120.500 0.014 0.000 2.081 12 R HA -0.165 4.177 4.340 0.004 0.000 0.235 12 R C 2.294 178.601 176.300 0.011 0.000 1.131 12 R CA 1.689 57.797 56.100 0.013 0.000 0.960 12 R CB -0.651 29.655 30.300 0.011 0.000 0.856 12 R HN 0.393 nan 8.270 nan 0.000 0.436 13 Q N 0.042 119.847 119.800 0.009 0.000 2.124 13 Q HA -0.072 4.271 4.340 0.004 0.000 0.202 13 Q C 2.028 178.032 176.000 0.006 0.000 0.977 13 Q CA 1.791 57.598 55.803 0.007 0.000 0.850 13 Q CB -0.071 28.671 28.738 0.006 0.000 0.901 13 Q HN 0.335 nan 8.270 nan 0.000 0.429 14 V N 0.646 120.563 119.914 0.005 0.000 2.427 14 V HA -0.229 3.894 4.120 0.004 0.000 0.248 14 V C 2.335 178.432 176.094 0.006 0.000 1.051 14 V CA 1.783 64.082 62.300 -0.000 0.000 1.048 14 V CB -0.429 31.392 31.823 -0.004 0.000 0.666 14 V HN 0.299 nan 8.190 nan 0.000 0.456 15 Q N -0.150 119.659 119.800 0.015 0.000 2.170 15 Q HA -0.111 4.232 4.340 0.004 0.000 0.203 15 Q C 2.012 178.022 176.000 0.017 0.000 0.976 15 Q CA 1.613 57.429 55.803 0.022 0.000 0.858 15 Q CB -0.343 28.411 28.738 0.027 0.000 0.907 15 Q HN 0.611 nan 8.270 nan 0.000 0.433 16 L N -0.669 120.561 121.223 0.012 0.000 2.056 16 L HA -0.175 4.168 4.340 0.004 0.000 0.207 16 L C 2.147 179.022 176.870 0.008 0.000 1.078 16 L CA 0.902 55.748 54.840 0.010 0.000 0.749 16 L CB -0.473 41.592 42.059 0.008 0.000 0.901 16 L HN 0.283 nan 8.230 nan 0.000 0.433 17 L N -0.387 120.839 121.223 0.004 0.000 2.079 17 L HA -0.263 4.080 4.340 0.004 0.000 0.210 17 L C 2.471 179.340 176.870 -0.001 0.000 1.081 17 L CA 1.409 56.248 54.840 -0.001 0.000 0.752 17 L CB -0.436 41.618 42.059 -0.009 0.000 0.896 17 L HN 0.246 nan 8.230 nan 0.000 0.433 18 I N -0.313 120.258 120.570 0.002 0.000 2.163 18 I HA -0.286 3.886 4.170 0.004 0.000 0.240 18 I C 2.560 178.687 176.117 0.016 0.000 1.081 18 I CA 1.420 62.725 61.300 0.008 0.000 1.353 18 I CB -0.271 37.743 38.000 0.023 0.000 1.054 18 I HN 0.181 nan 8.210 nan 0.000 0.407 19 K N 0.450 120.861 120.400 0.018 0.000 2.057 19 K HA -0.182 4.141 4.320 0.004 0.000 0.207 19 K C 1.501 178.110 176.600 0.015 0.000 1.049 19 K CA 1.510 57.808 56.287 0.018 0.000 0.931 19 K CB -0.167 32.343 32.500 0.017 0.000 0.714 19 K HN 0.253 nan 8.250 nan 0.000 0.440 20 D N 0.609 121.016 120.400 0.012 0.000 2.347 20 D HA -0.052 4.590 4.640 0.004 0.000 0.215 20 D C -0.084 176.222 176.300 0.010 0.000 0.976 20 D CA 0.431 54.438 54.000 0.010 0.000 0.884 20 D CB 0.186 40.992 40.800 0.009 0.000 0.915 20 D HN 0.138 nan 8.370 nan 0.000 0.526 21 Q N -0.235 119.570 119.800 0.009 0.000 2.468 21 Q HA -0.141 4.202 4.340 0.004 0.000 0.289 21 Q C -0.618 175.387 176.000 0.007 0.000 1.299 21 Q CA 0.430 56.237 55.803 0.007 0.000 0.838 21 Q CB -2.468 26.276 28.738 0.010 0.000 1.195 21 Q HN 0.142 nan 8.270 nan 0.000 0.456 22 T N 2.184 116.742 114.554 0.006 0.000 2.834 22 T HA 0.281 4.633 4.350 0.004 0.000 0.298 22 T C -2.059 172.649 174.700 0.013 0.000 0.966 22 T CA -0.822 61.284 62.100 0.010 0.000 1.141 22 T CB 0.623 69.496 68.868 0.009 0.000 0.905 22 T HN 0.028 nan 8.240 nan 0.000 0.535 23 P HA 0.249 nan 4.420 nan 0.000 0.271 23 P C -0.649 176.678 177.300 0.045 0.000 1.216 23 P CA -0.364 62.759 63.100 0.038 0.000 0.771 23 P CB 0.499 32.228 31.700 0.048 0.000 0.864 24 V N -0.042 119.896 119.914 0.041 0.000 3.040 24 V HA 0.599 4.721 4.120 0.004 0.000 0.312 24 V C -0.530 175.565 176.094 0.001 0.000 1.115 24 V CA -1.160 61.153 62.300 0.020 0.000 0.998 24 V CB 2.227 34.034 31.823 -0.025 0.000 1.042 24 V HN 0.448 nan 8.190 nan 0.000 0.433 25 E N 1.878 122.045 120.200 -0.056 0.000 2.156 25 E HA 0.577 4.929 4.350 0.004 0.000 0.279 25 E C -1.238 175.168 176.600 -0.323 0.000 0.965 25 E CA -0.789 55.398 56.400 -0.355 0.000 0.789 25 E CB 1.591 31.160 29.700 -0.218 0.000 1.098 25 E HN 0.769 nan 8.360 nan 0.000 0.397 26 I N 4.733 125.031 120.570 -0.452 0.000 2.330 26 I HA 0.188 4.361 4.170 0.004 0.000 0.286 26 I C -0.249 175.576 176.117 -0.486 0.000 1.025 26 I CA -0.907 60.167 61.300 -0.377 0.000 1.197 26 I CB 1.058 38.889 38.000 -0.281 0.000 1.358 26 I HN 0.323 nan 8.210 nan 0.000 0.467 27 K N 7.658 127.660 120.400 -0.664 0.000 2.312 27 K HA 0.452 4.775 4.320 0.004 0.000 0.287 27 K C -0.894 175.426 176.600 -0.467 0.000 1.062 27 K CA -0.009 55.857 56.287 -0.702 0.000 0.934 27 K CB 0.459 32.170 32.500 -1.315 0.000 1.027 27 K HN 0.499 nan 8.250 nan 0.000 0.478 28 L N 4.950 125.997 121.223 -0.294 0.000 2.416 28 L HA 0.308 4.650 4.340 0.004 0.000 0.262 28 L C 1.197 177.984 176.870 -0.139 0.000 1.093 28 L CA -0.739 53.987 54.840 -0.189 0.000 0.801 28 L CB 0.637 42.612 42.059 -0.140 0.000 1.191 28 L HN 0.606 nan 8.230 nan 0.000 0.459 29 L N 0.258 121.426 121.223 -0.092 0.000 2.551 29 L HA -0.097 4.246 4.340 0.004 0.000 0.228 29 L C 2.222 179.067 176.870 -0.043 0.000 1.153 29 L CA 0.717 55.523 54.840 -0.056 0.000 0.851 29 L CB -0.481 41.555 42.059 -0.038 0.000 0.959 29 L HN 0.905 nan 8.230 nan 0.000 0.451 30 T N -4.237 110.288 114.554 -0.049 0.000 3.072 30 T HA 0.057 4.410 4.350 0.004 0.000 0.266 30 T C 1.617 176.297 174.700 -0.032 0.000 1.127 30 T CA 0.733 62.812 62.100 -0.035 0.000 1.107 30 T CB 0.195 69.042 68.868 -0.036 0.000 0.910 30 T HN 0.461 nan 8.240 nan 0.000 0.513 31 G N 1.062 109.834 108.800 -0.047 0.000 2.213 31 G HA2 -0.189 3.774 3.960 0.004 0.000 0.236 31 G HA3 -0.189 3.774 3.960 0.004 0.000 0.236 31 G C -0.280 174.595 174.900 -0.042 0.000 0.991 31 G CA 0.058 45.137 45.100 -0.035 0.000 0.629 31 G HN 0.604 nan 8.290 nan 0.000 0.517 32 D N 0.649 121.017 120.400 -0.053 0.000 2.294 32 D HA 0.662 5.305 4.640 0.004 0.000 0.250 32 D C 0.093 176.328 176.300 -0.108 0.000 1.058 32 D CA 0.171 54.144 54.000 -0.045 0.000 0.950 32 D CB 1.564 42.349 40.800 -0.024 0.000 1.158 32 D HN 0.139 nan 8.370 nan 0.000 0.453 33 S N -0.087 115.553 115.700 -0.099 0.000 2.568 33 S HA 0.607 5.080 4.470 0.004 0.000 0.302 33 S C -0.112 174.325 174.600 -0.272 0.000 1.082 33 S CA -0.729 57.301 58.200 -0.284 0.000 1.009 33 S CB 1.317 64.251 63.200 -0.443 0.000 1.069 33 S HN 0.214 nan 8.310 nan 0.000 0.500 34 L N 1.587 122.546 121.223 -0.440 0.000 2.322 34 L HA 0.708 5.050 4.340 0.004 0.000 0.269 34 L C -1.436 175.083 176.870 -0.585 0.000 1.012 34 L CA -0.685 53.977 54.840 -0.297 0.000 0.815 34 L CB 1.058 43.009 42.059 -0.180 0.000 1.295 34 L HN 0.564 nan 8.230 nan 0.000 0.438 35 F N -0.084 119.838 119.950 -0.047 0.000 2.574 35 F HA 0.766 5.298 4.527 0.007 0.000 0.313 35 F C 0.453 176.230 175.800 -0.038 0.000 1.130 35 F CA -0.378 57.599 58.000 -0.037 0.000 0.936 35 F CB 2.249 41.233 39.000 -0.025 0.000 1.219 35 F HN 0.566 nan 8.300 nan 0.000 0.445 36 G N 0.716 109.577 108.800 0.101 0.000 2.360 36 G HA2 0.467 4.430 3.960 0.004 0.000 0.276 36 G HA3 0.467 4.430 3.960 0.004 0.000 0.276 36 G C -1.409 173.496 174.900 0.008 0.000 1.256 36 G CA -0.349 44.779 45.100 0.047 0.000 0.890 36 G HN 0.691 nan 8.290 nan 0.000 0.486 37 T N -1.330 113.215 114.554 -0.015 0.000 2.885 37 T HA 0.741 5.094 4.350 0.004 0.000 0.285 37 T C -0.202 174.455 174.700 -0.071 0.000 1.019 37 T CA -0.613 61.469 62.100 -0.029 0.000 1.010 37 T CB 1.739 70.600 68.868 -0.012 0.000 1.022 37 T HN 0.580 nan 8.240 nan 0.000 0.466 38 I N 2.524 123.044 120.570 -0.083 0.000 2.325 38 I HA 0.369 4.542 4.170 0.004 0.000 0.291 38 I C 1.403 177.455 176.117 -0.108 0.000 1.019 38 I CA -0.790 60.425 61.300 -0.141 0.000 1.302 38 I CB 1.337 39.258 38.000 -0.131 0.000 1.401 38 I HN 0.690 nan 8.210 nan 0.000 0.485 39 R N 5.816 126.218 120.500 -0.162 0.000 2.254 39 R HA 0.175 4.518 4.340 0.004 0.000 0.193 39 R C -0.535 175.830 176.300 0.108 0.000 0.929 39 R CA 0.352 56.440 56.100 -0.021 0.000 1.038 39 R CB 0.593 30.922 30.300 0.048 0.000 1.009 39 R HN 0.736 nan 8.270 nan 0.000 0.512 40 W N 0.723 122.023 121.300 -0.001 0.000 3.153 40 W HA 0.325 4.984 4.660 -0.001 0.000 0.316 40 W C -2.021 174.496 176.519 -0.003 0.000 1.255 40 W CA -1.076 56.268 57.345 -0.001 0.000 1.192 40 W CB 0.503 29.962 29.460 -0.001 0.000 1.400 40 W HN -0.158 nan 8.180 nan 0.000 0.568 41 Q N 1.276 121.329 119.800 0.421 0.000 2.416 41 Q HA 0.654 4.997 4.340 0.004 0.000 0.281 41 Q C -1.475 174.750 176.000 0.374 0.000 1.067 41 Q CA -0.677 55.309 55.803 0.305 0.000 0.809 41 Q CB 3.362 32.162 28.738 0.102 0.000 1.418 41 Q HN 0.442 nan 8.270 nan 0.000 0.411 42 D N -0.120 120.474 120.400 0.323 0.000 2.958 42 D HA 0.259 4.902 4.640 0.004 0.000 0.306 42 D C 0.192 176.568 176.300 0.127 0.000 1.226 42 D CA -0.241 53.873 54.000 0.190 0.000 1.032 42 D CB 0.160 41.047 40.800 0.144 0.000 1.400 42 D HN 0.427 nan 8.370 nan 0.000 0.587 43 T N -0.803 113.802 114.554 0.085 0.000 2.833 43 T HA -0.040 4.313 4.350 0.004 0.000 0.269 43 T C 0.390 175.127 174.700 0.061 0.000 1.054 43 T CA 1.547 63.682 62.100 0.058 0.000 1.135 43 T CB -0.232 68.660 68.868 0.039 0.000 0.869 43 T HN 0.375 nan 8.240 nan 0.000 0.466 44 D N 0.000 120.452 120.400 0.086 0.000 2.423 44 D HA 0.308 4.950 4.640 0.004 0.000 0.212 44 D C 0.998 177.356 176.300 0.097 0.000 1.060 44 D CA 0.403 54.450 54.000 0.079 0.000 0.872 44 D CB 0.836 41.681 40.800 0.075 0.000 1.012 44 D HN 0.470 nan 8.370 nan 0.000 0.503 45 G N 0.081 108.976 108.800 0.158 0.000 2.606 45 G HA2 0.533 4.496 3.960 0.004 0.000 0.300 45 G HA3 0.533 4.496 3.960 0.004 0.000 0.300 45 G C -1.914 173.011 174.900 0.041 0.000 1.360 45 G CA -0.700 44.471 45.100 0.120 0.000 0.783 45 G HN 0.062 nan 8.290 nan 0.000 0.484 46 L N -2.250 118.796 121.223 -0.295 0.000 2.376 46 L HA 0.985 5.327 4.340 0.004 0.000 0.258 46 L C 0.116 176.146 176.870 -1.400 0.000 1.013 46 L CA -1.128 53.250 54.840 -0.769 0.000 0.822 46 L CB 1.712 43.522 42.059 -0.416 0.000 1.388 46 L HN 0.931 nan 8.230 nan 0.000 0.413 47 G N 1.209 108.716 108.800 -2.154 0.000 2.335 47 G HA2 0.611 4.574 3.960 0.004 0.000 0.316 47 G HA3 0.611 4.574 3.960 0.004 0.000 0.316 47 G C -1.471 173.003 174.900 -0.710 0.000 1.129 47 G CA -0.398 43.775 45.100 -1.545 0.000 0.899 47 G HN 0.702 nan 8.290 nan 0.000 0.448 48 L N 3.112 124.106 121.223 -0.381 0.000 2.334 48 L HA 0.758 5.100 4.340 0.004 0.000 0.276 48 L C -0.435 176.365 176.870 -0.117 0.000 1.014 48 L CA -0.664 54.046 54.840 -0.217 0.000 0.815 48 L CB 2.347 44.300 42.059 -0.175 0.000 1.268 48 L HN 0.305 nan 8.230 nan 0.000 0.428 49 V N 3.655 123.526 119.914 -0.072 0.000 2.628 49 V HA 0.532 4.654 4.120 0.004 0.000 0.306 49 V C -0.411 175.679 176.094 -0.008 0.000 1.045 49 V CA -0.728 61.557 62.300 -0.024 0.000 0.905 49 V CB 1.667 33.486 31.823 -0.007 0.000 0.997 49 V HN 0.778 nan 8.190 nan 0.000 0.436 50 D N 1.085 121.490 120.400 0.007 0.000 2.592 50 D HA 0.241 4.883 4.640 0.004 0.000 0.259 50 D C 0.168 176.481 176.300 0.022 0.000 1.144 50 D CA -0.467 53.547 54.000 0.024 0.000 1.080 50 D CB 2.195 43.015 40.800 0.034 0.000 1.225 50 D HN 0.528 nan 8.370 nan 0.000 0.619 51 D N -0.540 119.875 120.400 0.024 0.000 2.350 51 D HA -0.045 4.598 4.640 0.004 0.000 0.216 51 D C 1.149 177.454 176.300 0.009 0.000 0.968 51 D CA 0.808 54.816 54.000 0.014 0.000 0.894 51 D CB 0.184 40.987 40.800 0.005 0.000 0.909 51 D HN 0.051 nan 8.370 nan 0.000 0.520 52 S N -0.431 115.276 115.700 0.011 0.000 2.556 52 S HA 0.005 4.478 4.470 0.004 0.000 0.216 52 S C 0.708 175.315 174.600 0.012 0.000 0.970 52 S CA -0.191 58.014 58.200 0.009 0.000 0.912 52 S CB 0.612 63.818 63.200 0.009 0.000 0.790 52 S HN 0.287 nan 8.310 nan 0.000 0.504 53 E N 1.331 121.539 120.200 0.014 0.000 3.181 53 E HA -0.232 4.120 4.350 0.004 0.000 0.293 53 E C 0.043 176.654 176.600 0.018 0.000 0.936 53 E CA 0.123 56.533 56.400 0.016 0.000 0.975 53 E CB -0.963 28.746 29.700 0.016 0.000 1.496 53 E HN 0.693 nan 8.360 nan 0.000 0.429 54 R N 0.627 121.137 120.500 0.017 0.000 2.298 54 R HA 0.416 4.759 4.340 0.004 0.000 0.310 54 R C -0.163 176.147 176.300 0.017 0.000 1.068 54 R CA 0.152 56.263 56.100 0.018 0.000 0.957 54 R CB 1.183 31.492 30.300 0.016 0.000 1.003 54 R HN 0.084 nan 8.270 nan 0.000 0.454 55 S N 2.295 118.010 115.700 0.025 0.000 2.554 55 S HA 0.411 4.883 4.470 0.004 0.000 0.278 55 S C -0.424 174.190 174.600 0.023 0.000 1.242 55 S CA -0.669 57.550 58.200 0.030 0.000 1.051 55 S CB 1.807 65.047 63.200 0.066 0.000 0.986 55 S HN 0.677 nan 8.310 nan 0.000 0.502 56 T N 2.445 116.998 114.554 -0.002 0.000 2.916 56 T HA 0.457 4.809 4.350 0.004 0.000 0.298 56 T C -0.477 174.203 174.700 -0.032 0.000 1.031 56 T CA -0.530 61.562 62.100 -0.012 0.000 0.993 56 T CB 0.787 69.632 68.868 -0.039 0.000 1.045 56 T HN 0.645 nan 8.240 nan 0.000 0.454 57 I N 2.935 123.518 120.570 0.022 0.000 2.304 57 I HA 0.401 4.573 4.170 0.004 0.000 0.291 57 I C -0.319 175.785 176.117 -0.022 0.000 1.018 57 I CA -0.762 60.567 61.300 0.049 0.000 1.260 57 I CB 1.083 39.191 38.000 0.180 0.000 1.390 57 I HN 0.238 nan 8.210 nan 0.000 0.475 58 V N 6.707 126.557 119.914 -0.108 0.000 2.435 58 V HA 0.425 4.548 4.120 0.004 0.000 0.290 58 V C 0.319 176.378 176.094 -0.058 0.000 1.030 58 V CA -0.941 61.301 62.300 -0.096 0.000 0.881 58 V CB 1.543 33.275 31.823 -0.151 0.000 0.983 58 V HN 0.582 nan 8.190 nan 0.000 0.445 59 R N 3.901 124.384 120.500 -0.029 0.000 2.340 59 R HA 0.345 4.687 4.340 0.004 0.000 0.300 59 R C 1.010 177.296 176.300 -0.024 0.000 1.069 59 R CA -0.297 55.800 56.100 -0.006 0.000 0.984 59 R CB 0.759 31.060 30.300 0.002 0.000 1.003 59 R HN 0.666 nan 8.270 nan 0.000 0.459 60 L N 1.780 122.997 121.223 -0.010 0.000 2.131 60 L HA -0.158 4.185 4.340 0.004 0.000 0.210 60 L C 2.118 178.977 176.870 -0.019 0.000 1.092 60 L CA 1.586 56.414 54.840 -0.020 0.000 0.759 60 L CB -0.416 41.642 42.059 -0.002 0.000 0.903 60 L HN 0.689 nan 8.230 nan 0.000 0.435 61 A N -0.104 122.711 122.820 -0.009 0.000 2.172 61 A HA -0.003 4.320 4.320 0.004 0.000 0.216 61 A C 2.253 179.825 177.584 -0.019 0.000 1.154 61 A CA 1.378 53.410 52.037 -0.009 0.000 0.701 61 A CB -0.401 18.598 19.000 -0.002 0.000 0.789 61 A HN 0.395 nan 8.150 nan 0.000 0.465 62 A N -0.793 122.009 122.820 -0.030 0.000 2.275 62 A HA 0.435 4.758 4.320 0.004 0.000 0.212 62 A C 0.688 178.232 177.584 -0.066 0.000 1.201 62 A CA -0.155 51.856 52.037 -0.043 0.000 0.843 62 A CB -0.171 18.802 19.000 -0.045 0.000 0.873 62 A HN 0.413 nan 8.150 nan 0.000 0.492 63 I N -0.090 120.439 120.570 -0.068 0.000 2.365 63 I HA 0.279 4.452 4.170 0.004 0.000 0.291 63 I C 1.419 177.489 176.117 -0.077 0.000 1.004 63 I CA -0.385 60.856 61.300 -0.098 0.000 1.311 63 I CB 1.767 39.710 38.000 -0.094 0.000 1.401 63 I HN 0.205 nan 8.210 nan 0.000 0.491 64 A N 6.895 129.641 122.820 -0.123 0.000 1.861 64 A HA 0.078 4.400 4.320 0.004 0.000 0.212 64 A C 0.268 177.889 177.584 0.062 0.000 1.199 64 A CA 1.230 53.239 52.037 -0.047 0.000 0.613 64 A CB 0.067 19.024 19.000 -0.071 0.000 0.846 64 A HN 0.760 nan 8.150 nan 0.000 0.446 65 Y N -3.551 116.716 120.300 -0.055 0.000 2.656 65 Y HA 0.734 5.286 4.550 0.003 0.000 0.334 65 Y C -1.299 174.557 175.900 -0.073 0.000 1.179 65 Y CA -2.054 56.013 58.100 -0.054 0.000 1.050 65 Y CB 0.621 39.056 38.460 -0.043 0.000 1.308 65 Y HN -0.011 nan 8.280 nan 0.000 0.456 66 I N 2.092 122.770 120.570 0.180 0.000 2.447 66 I HA 0.563 4.736 4.170 0.004 0.000 0.287 66 I C -0.652 175.549 176.117 0.140 0.000 1.023 66 I CA -0.628 60.715 61.300 0.073 0.000 1.083 66 I CB 2.220 40.221 38.000 0.003 0.000 1.245 66 I HN 0.821 nan 8.210 nan 0.000 0.434 67 T N 6.423 121.057 114.554 0.133 0.000 2.909 67 T HA 0.511 4.864 4.350 0.004 0.000 0.299 67 T C -2.773 171.967 174.700 0.066 0.000 1.073 67 T CA -1.924 60.239 62.100 0.106 0.000 0.999 67 T CB 2.039 70.993 68.868 0.143 0.000 1.098 67 T HN 0.126 nan 8.240 nan 0.000 0.477 68 P HA 0.258 nan 4.420 nan 0.000 0.265 68 P C 0.237 177.581 177.300 0.074 0.000 1.193 68 P CA -0.027 63.102 63.100 0.047 0.000 0.765 68 P CB 0.469 32.188 31.700 0.033 0.000 0.823 69 R N 2.423 122.978 120.500 0.091 0.000 2.193 69 R HA 0.030 4.373 4.340 0.004 0.000 0.213 69 R C 0.647 177.005 176.300 0.096 0.000 1.055 69 R CA 1.022 57.206 56.100 0.141 0.000 0.995 69 R CB 0.203 30.600 30.300 0.162 0.000 0.893 69 R HN 0.428 nan 8.270 nan 0.000 0.459 70 R N 0.000 120.537 120.500 0.062 0.000 2.786 70 R HA 0.000 4.343 4.340 0.004 0.000 0.208 70 R CA 0.000 56.124 56.100 0.039 0.000 0.921 70 R CB 0.000 30.317 30.300 0.029 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535